4-(2-chloro-4-methylanilino)-3-nitrobenzamide

C14H12ClN3O3 — CID 9251287

IUPAC4-(2-chloro-4-methylanilino)-3-nitrobenzamide
SMILESCc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H12ClN3O3/c1-8-2-4-11(10(15)6-8)17-12-5-3-9(14(16)19)7-13(12)18(20)21/h2-7,17H,1H3,(H2,16,19)
InChIKeyZVOVCKOMYWIPBL-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.40
Rot. Bonds4

About 4-(2-chloro-4-methylanilino)-3-nitrobenzamide

4-(2-chloro-4-methylanilino)-3-nitrobenzamide (PubChem CID 9251287) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 4-(2-chloro-4-methylanilino)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-chloro-4-methylanilino)-3-nitrobenzamide
PubChem CID9251287
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name4-(2-chloro-4-methylanilino)-3-nitrobenzamide
SMILESCc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H12ClN3O3/c1-8-2-4-11(10(15)6-8)17-12-5-3-9(14(16)19)7-13(12)18(20)21/h2-7,17H,1H3,(H2,16,19)
InChIKeyZVOVCKOMYWIPBL-UHFFFAOYSA-N
XLogP3.40
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylanilino)-3-nitrobenzamide
CID 4883898
1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
CID 100567038
2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 9251273
4-(3,4-dimethylanilino)-3-nitrobenzamide
CID 4876320
4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine
CID 54903075
4-(2,4-dichloroanilino)-3-nitrobenzoic acid
CID 30053169
4-(3-aminoanilino)-3-nitrobenzamide
CID 43448379
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417
2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
CID 115932151
ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate
CID 169316040

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylanilino)-3-nitrobenzamide?
The IUPAC name of 4-(2-chloro-4-methylanilino)-3-nitrobenzamide (CID 9251287) is 4-(2-chloro-4-methylanilino)-3-nitrobenzamide.
What is the SMILES notation for 4-(2-chloro-4-methylanilino)-3-nitrobenzamide?
The canonical SMILES for 4-(2-chloro-4-methylanilino)-3-nitrobenzamide is Cc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-methylanilino)-3-nitrobenzamide?
The InChIKey is ZVOVCKOMYWIPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-8-2-4-11(10(15)6-8)17-12-5-3-9(14(16)19)7-13(12)18(20)21/h2-7,17H,1H3,(H2,16,19).
What are the key properties of 4-(2-chloro-4-methylanilino)-3-nitrobenzamide?
4-(2-chloro-4-methylanilino)-3-nitrobenzamide has a molecular weight of 305.72 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylanilino)-3-nitrobenzamide is sourced from PubChem (CID 9251287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).