4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine

C13H12ClN3O2 — CID 54903075

IUPAC4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine
SMILESCc1ccc(Nc2cc(N)ccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12ClN3O2/c1-8-2-5-11(13(6-8)17(18)19)16-12-7-9(15)3-4-10(12)14/h2-7,16H,15H2,1H3
InChIKeyAXAJDISXKUFJLM-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.88
Rot. Bonds3

About 4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine

4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine (PubChem CID 54903075) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine
PubChem CID54903075
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine
SMILESCc1ccc(Nc2cc(N)ccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12ClN3O2/c1-8-2-5-11(13(6-8)17(18)19)16-12-7-9(15)3-4-10(12)14/h2-7,16H,15H2,1H3
InChIKeyAXAJDISXKUFJLM-UHFFFAOYSA-N
XLogP3.88
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.88
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-(2-chloro-4-methylanilino)-3-nitrobenzamide
CID 9251287
2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 9251273
3-N-(2-chloro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 107638854
4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
CID 89316368
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
2-(5-amino-2-chloroanilino)-5-nitrobenzamide
CID 61014850
methyl 5-amino-2-(2-chloro-5-methylanilino)benzoate
CID 107637756
4-chloro-3-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)benzene-1,3-diamine
CID 66013607
1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine
CID 82299917
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417
N,4-dimethyl-2-nitroaniline;molecular hydrogen
CID 157192400

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine (CID 54903075) is 4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine is Cc1ccc(Nc2cc(N)ccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine?
The InChIKey is AXAJDISXKUFJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-8-2-5-11(13(6-8)17(18)19)16-12-7-9(15)3-4-10(12)14/h2-7,16H,15H2,1H3.
What are the key properties of 4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine?
4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine has a molecular weight of 277.71 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine is sourced from PubChem (CID 54903075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).