1-Isocyanato-4-nitro-benzene

CAS Number: 100-28-7
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[O-][N+](c(cc1)ccc1N=C=O)=O
Molecule Information
Mutagenic: high Tumorigenic: low Irritant: low
Formula
C7H4N2O3
Molecular Weight
164.12
Drug-likeness
-21.552
CAS
100-28-7
InChI key
GFNKTLQTQSALEJ-UHFFFAOYSA-N
SMILES
[O-][N+](c(cc1)ccc1N=C=O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
low
Handling Watch
Irritant: low | Reproductive effective: low
PropertyValue
CAS Number 100-28-7
Molecule Name 1-Isocyanato-4-nitro-benzene
Molecular Formula C7H4N2O3
SMILES [O-][N+](c(cc1)ccc1N=C=O)=O
InChI InChI=1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H
InChI Key GFNKTLQTQSALEJ-UHFFFAOYSA-N
CanonicalSyTyLFy e71bbf2ddb13dc0c
TotalMolweight 164.12
Molecular Weight 164.12
MonoisotopicMass 164.022193
CLogP 0.1521
CLogS -2.308
H Acceptors 5
TotalSurfaceArea 127.25
Relative PSA 0.43198
PolarSurfaceArea 75.25
Drug-likeness -21.552
Mutagenic high
Tumorigenic low
Reproductive Effective low
Irritant low
Nasty Functions aromatic nitro; isocyanate type
Shape Index 0.75
Molecula Flexibility 0.45283
Molecular Complexity 0.56122
Fragments 1
Non HAtoms 12
NonCHAtoms 5
Electronegative Atoms 5
Rotatable Bond 2
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 1
Symmetricatoms 2
AcidicOxygens 1

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