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

C13H13N3O3 — CID 3786630

IUPAC1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine
SMILESCOc1ccccc1Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H13N3O3/c1-19-13-5-3-2-4-12(13)15-11-7-6-9(16(17)18)8-10(11)14/h2-8,15H,14H2,1H3
InChIKeyPENBNISQWFMXAN-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.93
Rot. Bonds4

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

1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine (PubChem CID 3786630) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine
PubChem CID3786630
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine
SMILESCOc1ccccc1Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H13N3O3/c1-19-13-5-3-2-4-12(13)15-11-7-6-9(16(17)18)8-10(11)14/h2-8,15H,14H2,1H3
InChIKeyPENBNISQWFMXAN-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine (CID 3786630) is 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine is COc1ccccc1Nc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is PENBNISQWFMXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-13-5-3-2-4-12(13)15-11-7-6-9(16(17)18)8-10(11)14/h2-8,15H,14H2,1H3.
What are the key properties of 1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine?
1-N-(2-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-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 3786630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).