1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine

C13H12BrN3O2 — CID 82761474

IUPAC1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine
SMILESCc1ccc(Br)c(Nc2ccc([N+](=O)[O-])cc2N)c1
InChIInChI=1S/C13H12BrN3O2/c1-8-2-4-10(14)13(6-8)16-12-5-3-9(17(18)19)7-11(12)15/h2-7,16H,15H2,1H3
InChIKeyLHWKPLHTNFADSP-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.99
Rot. Bonds3

About 1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine

1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine (PubChem CID 82761474) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine
PubChem CID82761474
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine
SMILESCc1ccc(Br)c(Nc2ccc([N+](=O)[O-])cc2N)c1
InChIInChI=1S/C13H12BrN3O2/c1-8-2-4-10(14)13(6-8)16-12-5-3-9(17(18)19)7-11(12)15/h2-7,16H,15H2,1H3
InChIKeyLHWKPLHTNFADSP-UHFFFAOYSA-N
XLogP3.99
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.99
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

1-N-(2,5-dibromophenyl)-4-nitrobenzene-1,2-diamine
CID 62507466
2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile
CID 82756888
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079971
2-N-(2-bromo-5-methylphenyl)benzene-1,2-diamine
CID 82761133
1-N-(5-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079970
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874
2-(2-amino-5-nitroanilino)-5-methylphenol;cobalt
CID 175409061
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide
CID 87757887
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine (CID 82761474) is 1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine is Cc1ccc(Br)c(Nc2ccc([N+](=O)[O-])cc2N)c1.
What is the InChIKey of 1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is LHWKPLHTNFADSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-8-2-4-10(14)13(6-8)16-12-5-3-9(17(18)19)7-11(12)15/h2-7,16H,15H2,1H3.
What are the key properties of 1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine?
1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine has a molecular weight of 322.16 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 82761474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).