1-(4-isocyanatophenyl)-2-nitrobenzene

C13H8N2O3 — CID 87202293

IUPAC1-(4-isocyanatophenyl)-2-nitrobenzene
SMILESO=C=Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O3/c16-9-14-11-7-5-10(6-8-11)12-3-1-2-4-13(12)15(17)18/h1-8H
InChIKeyKFKALXDZLXMPDB-UHFFFAOYSA-N
MW240.22 g/mol
LogP3.23
Rot. Bonds3

About 1-(4-isocyanatophenyl)-2-nitrobenzene

1-(4-isocyanatophenyl)-2-nitrobenzene (PubChem CID 87202293) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-(4-isocyanatophenyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-isocyanatophenyl)-2-nitrobenzene
PubChem CID87202293
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name1-(4-isocyanatophenyl)-2-nitrobenzene
SMILESO=C=Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O3/c16-9-14-11-7-5-10(6-8-11)12-3-1-2-4-13(12)15(17)18/h1-8H
InChIKeyKFKALXDZLXMPDB-UHFFFAOYSA-N
XLogP3.23
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
4-(2-nitrophenyl)benzenesulfonamide
CID 102354114
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
1-(4-isocyanatophenyl)naphthalene
CID 169352186
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene
CID 141254603
1-nitro-2-phenylbenzene;pyridine
CID 174774599
4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one
CID 71188462
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanenitrile
CID 71188452
(15N)isocyanatobenzene
CID 71309417
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanamide
CID 71188447

Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanatophenyl)-2-nitrobenzene?
The IUPAC name of 1-(4-isocyanatophenyl)-2-nitrobenzene (CID 87202293) is 1-(4-isocyanatophenyl)-2-nitrobenzene.
What is the SMILES notation for 1-(4-isocyanatophenyl)-2-nitrobenzene?
The canonical SMILES for 1-(4-isocyanatophenyl)-2-nitrobenzene is O=C=Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-isocyanatophenyl)-2-nitrobenzene?
The InChIKey is KFKALXDZLXMPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c16-9-14-11-7-5-10(6-8-11)12-3-1-2-4-13(12)15(17)18/h1-8H.
What are the key properties of 1-(4-isocyanatophenyl)-2-nitrobenzene?
1-(4-isocyanatophenyl)-2-nitrobenzene has a molecular weight of 240.22 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanatophenyl)-2-nitrobenzene is sourced from PubChem (CID 87202293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).