methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate

C21H17ClN2O4 — CID 166519191

IUPACmethyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2Cl)cc([N+](=O)[O-])c1Nc1ccccc1
InChIInChI=1S/C21H17ClN2O4/c1-13-8-9-16(18(22)10-13)14-11-17(21(25)28-2)20(19(12-14)24(26)27)23-15-6-4-3-5-7-15/h3-12,23H,1-2H3
InChIKeyNIHHQMJEZZUWFV-UHFFFAOYSA-N
MW396.83 g/mol
LogP5.75
Rot. Bonds5

About methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate

methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate (PubChem CID 166519191) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate
PubChem CID166519191
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Namemethyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2Cl)cc([N+](=O)[O-])c1Nc1ccccc1
InChIInChI=1S/C21H17ClN2O4/c1-13-8-9-16(18(22)10-13)14-11-17(21(25)28-2)20(19(12-14)24(26)27)23-15-6-4-3-5-7-15/h3-12,23H,1-2H3
InChIKeyNIHHQMJEZZUWFV-UHFFFAOYSA-N
XLogP5.75
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.83
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate
CID 166519197
methyl 4-anilino-2,3-difluoro-5-nitrobenzoate
CID 87891474
methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate
CID 166521720
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
CID 115932151
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593321
methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate
CID 166521707
methyl 2-(4-nitronaphthalen-2-yl)benzoate
CID 67565279
methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate
CID 102257391
4-anilino-3,5-dinitrobenzohydrazide
CID 132593734
1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione
CID 5209378

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate?
The IUPAC name of methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate (CID 166519191) is methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate?
The canonical SMILES for methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate is COC(=O)c1cc(-c2ccc(C)cc2Cl)cc([N+](=O)[O-])c1Nc1ccccc1.
What is the InChIKey of methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate?
The InChIKey is NIHHQMJEZZUWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c1-13-8-9-16(18(22)10-13)14-11-17(21(25)28-2)20(19(12-14)24(26)27)23-15-6-4-3-5-7-15/h3-12,23H,1-2H3.
What are the key properties of methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate?
methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate has a molecular weight of 396.83 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate is sourced from PubChem (CID 166519191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).