1,4-Dinitrobenzene

CAS Number: 100-25-4
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[O-][N+](c(cc1)ccc1[N+]([O-])=O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C6H4N2O4
Molecular Weight
168.108
Drug-likeness
-7.74
CAS
100-25-4
InChI key
FYFDQJRXFWGIBS-UHFFFAOYSA-N
SMILES
[O-][N+](c(cc1)ccc1[N+]([O-])=O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100-25-4
Molecule Name 1,4-Dinitrobenzene
Molecular Formula C6H4N2O4
SMILES [O-][N+](c(cc1)ccc1[N+]([O-])=O)=O
InChI InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H
InChI Key FYFDQJRXFWGIBS-UHFFFAOYSA-N
CanonicalSyTyLFy 6b15bb684a4f6156
TotalMolweight 168.108
Molecular Weight 168.108
MonoisotopicMass 168.017108
CLogP -0.1836
CLogS -2.536
H Acceptors 6
TotalSurfaceArea 120.6
Relative PSA 0.50448
PolarSurfaceArea 91.64
Drug-likeness -7.74
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions aromatic nitro
Shape Index 0.66667
Molecula Flexibility 0.42864
Molecular Complexity 0.58773
Fragments 1
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
Symmetricatoms 7
AcidicOxygens 2

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