3-nitro-4-phenylaniline

C12H10N2O2 — CID 19386766

IUPAC3-nitro-4-phenylaniline
SMILESNc1ccc(-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O2/c13-10-6-7-11(12(8-10)14(15)16)9-4-2-1-3-5-9/h1-8H,13H2
InChIKeySDCYNTVERGVIFG-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.84
Rot. Bonds2

About 3-nitro-4-phenylaniline

3-nitro-4-phenylaniline (PubChem CID 19386766) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-nitro-4-phenylaniline.

Molecular Properties

Compound Name3-nitro-4-phenylaniline
PubChem CID19386766
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-nitro-4-phenylaniline
SMILESNc1ccc(-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O2/c13-10-6-7-11(12(8-10)14(15)16)9-4-2-1-3-5-9/h1-8H,13H2
InChIKeySDCYNTVERGVIFG-UHFFFAOYSA-N
XLogP2.84
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
4-chloro-2-nitro-1-(4-phenylphenyl)benzene
CID 153490333
3-nitro-4-phenylbenzenecarbothioic S-acid
CID 19934654
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
1-(2-nitro-4-phenylphenyl)-4-phenylnaphthalene
CID 90215701
3-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 175686611
4-ethoxy-2-nitro-1-phenylbenzene
CID 165358913
4-chloro-1-(3,5-diphenylphenyl)-2-nitrobenzene
CID 121437434
4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid
CID 66597032
4-nitro-5-phenyl-1H-pyridin-2-one
CID 131260711
4-nitro-2,5-diphenylpyridine
CID 56647199
2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid
CID 54444291

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-phenylaniline?
The IUPAC name of 3-nitro-4-phenylaniline (CID 19386766) is 3-nitro-4-phenylaniline.
What is the SMILES notation for 3-nitro-4-phenylaniline?
The canonical SMILES for 3-nitro-4-phenylaniline is Nc1ccc(-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-phenylaniline?
The InChIKey is SDCYNTVERGVIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c13-10-6-7-11(12(8-10)14(15)16)9-4-2-1-3-5-9/h1-8H,13H2.
What are the key properties of 3-nitro-4-phenylaniline?
3-nitro-4-phenylaniline has a molecular weight of 214.22 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-phenylaniline is sourced from PubChem (CID 19386766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).