1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine

C13H13N3O3 — CID 12643556

IUPAC1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])cc2N)cc1
InChIInChI=1S/C13H13N3O3/c1-19-11-5-2-9(3-6-11)15-13-7-4-10(16(17)18)8-12(13)14/h2-8,15H,14H2,1H3
InChIKeySPRYKFWMYJCJOK-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.93
Rot. Bonds4

About 1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine

1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine (PubChem CID 12643556) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
PubChem CID12643556
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])cc2N)cc1
InChIInChI=1S/C13H13N3O3/c1-19-11-5-2-9(3-6-11)15-13-7-4-10(16(17)18)8-12(13)14/h2-8,15H,14H2,1H3
InChIKeySPRYKFWMYJCJOK-UHFFFAOYSA-N
XLogP2.93
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline
CID 4210037
1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079880
4-(2-amino-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 107787174
1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine
CID 62506472
4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62809315
4-methoxy-2-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 69243063
N-(4-methoxyphenyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 163545972

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine (CID 12643556) is 1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine is COc1ccc(Nc2ccc([N+](=O)[O-])cc2N)cc1.
What is the InChIKey of 1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is SPRYKFWMYJCJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-11-5-2-9(3-6-11)15-13-7-4-10(16(17)18)8-12(13)14/h2-8,15H,14H2,1H3.
What are the key properties of 1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine?
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine has a molecular weight of 259.27 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 12643556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).