(4-Bromo-2-nitrophenyl)hydrazine--hydrogen chloride (1/1)

CAS Number: 100032-79-9
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NNc(ccc(Br)c1)c1[N+]([O-])=O.Cl
Molecule Information
Mutagenic: none Tumorigenic: high Irritant: none
Formula
C6H6N3O2Br.HCl
Molecular Weight
232.037
Drug-likeness
-11.653
CAS
100032-79-9
InChI key
SIBURLORIWZQNT-UHFFFAOYSA-N
SMILES
NNc(ccc(Br)c1)c1[N+]([O-])=O.Cl
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
high
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100032-79-9
Molecule Name (4-Bromo-2-nitrophenyl)hydrazine--hydrogen chloride (1/1)
Molecular Formula C6H6N3O2Br.HCl
SMILES NNc(ccc(Br)c1)c1[N+]([O-])=O.Cl
InChI InChI=1S/C6H6BrN3O2.ClH/c7-4-1-2-5(9-8)6(3-4)10(11)12;/h1-3,9H,8H2;1H
InChI Key SIBURLORIWZQNT-UHFFFAOYSA-N
CanonicalSyTyLFy 86457754a2f85408
TotalMolweight 268.498
Molecular Weight 232.037
MonoisotopicMass 230.964338
CLogP 1.4257
CLogS -2.704
H Acceptors 5
H Donors 2
TotalSurfaceArea 135.54
Relative PSA 0.42165
PolarSurfaceArea 83.87
Drug-likeness -11.653
Mutagenic none
Tumorigenic high
Reproductive Effective none
Irritant none
Nasty Functions aromatic nitro; hydrazine
Shape Index 0.58333
Molecula Flexibility 0.36467
Molecular Complexity 0.69573
Fragments 2
Non HAtoms 12
NonCHAtoms 6
Electronegative Atoms 6
Rotatable Bond 2
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 2
AcidicOxygens 1

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