2-nitro-4-N-phenylbenzene-1,4-diamine

C12H11N3O2 — CID 20831862

IUPAC2-nitro-4-N-phenylbenzene-1,4-diamine
SMILESNc1ccc(Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O2/c13-11-7-6-10(8-12(11)15(16)17)14-9-4-2-1-3-5-9/h1-8,14H,13H2
InChIKeyIIYLFHLAYZOGCK-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.92
Rot. Bonds3

About 2-nitro-4-N-phenylbenzene-1,4-diamine

2-nitro-4-N-phenylbenzene-1,4-diamine (PubChem CID 20831862) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-nitro-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-nitro-4-N-phenylbenzene-1,4-diamine
PubChem CID20831862
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-nitro-4-N-phenylbenzene-1,4-diamine
SMILESNc1ccc(Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O2/c13-11-7-6-10(8-12(11)15(16)17)14-9-4-2-1-3-5-9/h1-8,14H,13H2
InChIKeyIIYLFHLAYZOGCK-UHFFFAOYSA-N
XLogP2.92
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-(4-anilinophenyl)benzene-1,2,4-triamine
CID 57184309
1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine
CID 106751534
2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol
CID 87243556
3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide
CID 154192210
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
2-amino-5-anilinobenzaldehyde
CID 154532798
3-fluoro-5-nitro-N,4-diphenylaniline
CID 156538727
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
5-(3-aminoanilino)-2-nitrophenol
CID 118874786
5-chloro-2,4-dinitro-N-phenylaniline
CID 22749530

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 2-nitro-4-N-phenylbenzene-1,4-diamine (CID 20831862) is 2-nitro-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 2-nitro-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 2-nitro-4-N-phenylbenzene-1,4-diamine is Nc1ccc(Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-N-phenylbenzene-1,4-diamine?
The InChIKey is IIYLFHLAYZOGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-11-7-6-10(8-12(11)15(16)17)14-9-4-2-1-3-5-9/h1-8,14H,13H2.
What are the key properties of 2-nitro-4-N-phenylbenzene-1,4-diamine?
2-nitro-4-N-phenylbenzene-1,4-diamine has a molecular weight of 229.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 20831862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).