4-nitro-N-phenylaniline

C12H10N2O2 — CID 13271

IUPAC4-nitro-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H
InChIKeyXXYMSQQCBUKFHE-UHFFFAOYSA-N
MW214.22 g/mol
LogP3.34
Rot. Bonds3

About 4-nitro-N-phenylaniline

4-nitro-N-phenylaniline (PubChem CID 13271) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-nitro-N-phenylaniline.

Molecular Properties

Compound Name4-nitro-N-phenylaniline
PubChem CID13271
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name4-nitro-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H
InChIKeyXXYMSQQCBUKFHE-UHFFFAOYSA-N
XLogP3.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diphenylamine
CID 11487
N-Phenyl-p-phenylenediamine
CID 7564
4-Nitrosodiphenylamine
CID 9074
Disperse orange 3
CID 12896
N-Methyl-4-nitroaniline
CID 7483
2-Nitrodiphenylamine
CID 8407
4,4'-Dinitrocarbanilide
CID 9509
4-Nitroacetanilide
CID 7691
Benzenamine, 2,4-dinitro-N-phenyl-
CID 13748
p-Aminodiphenylamine HCl
CID 75146
1,4-Benzenediamine, N1-(2,4-dinitrophenyl)-
CID 4267574
4,4'-Diaminodiphenylamine
CID 10841

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-phenylaniline?
The IUPAC name of 4-nitro-N-phenylaniline (CID 13271) is 4-nitro-N-phenylaniline.
What is the SMILES notation for 4-nitro-N-phenylaniline?
The canonical SMILES for 4-nitro-N-phenylaniline is O=[N+]([O-])c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 4-nitro-N-phenylaniline?
The InChIKey is XXYMSQQCBUKFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H.
What are the key properties of 4-nitro-N-phenylaniline?
4-nitro-N-phenylaniline has a molecular weight of 214.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-phenylaniline is sourced from PubChem (CID 13271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).