3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine

C13H12BrN3O2 — CID 107580896

IUPAC3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine
SMILESCc1cc(Br)cc(Nc2cc(N)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H12BrN3O2/c1-8-2-9(14)4-11(3-8)16-12-5-10(15)6-13(7-12)17(18)19/h2-7,16H,15H2,1H3
InChIKeyIFLCKLPBJOSTJY-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.99
Rot. Bonds3

About 3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine

3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine (PubChem CID 107580896) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine
PubChem CID107580896
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine
SMILESCc1cc(Br)cc(Nc2cc(N)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H12BrN3O2/c1-8-2-9(14)4-11(3-8)16-12-5-10(15)6-13(7-12)17(18)19/h2-7,16H,15H2,1H3
InChIKeyIFLCKLPBJOSTJY-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

5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80824941
3-bromo-5-nitroaniline;hydrochloride
CID 112756585
3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 107581916
3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine
CID 80762616
1,2-bis(3-bromo-5-nitrophenyl)hydrazine
CID 176582999
5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine
CID 80759726
N-(3-bromo-5-methylphenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 107581080
3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine
CID 112647051
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
4-(3-methyl-5-nitroanilino)benzoic acid
CID 115981002
N-(3-bromo-5-methylphenyl)-4-nitrobenzamide
CID 104938740
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine (CID 107580896) is 3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine is Cc1cc(Br)cc(Nc2cc(N)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is IFLCKLPBJOSTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-8-2-9(14)4-11(3-8)16-12-5-10(15)6-13(7-12)17(18)19/h2-7,16H,15H2,1H3.
What are the key properties of 3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine?
3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-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 3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 107580896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).