ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate

C16H15N3O6 — CID 132593321

IUPACethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccc(C)cc1
InChIInChI=1S/C16H15N3O6/c1-3-25-16(20)13-8-12(18(21)22)9-14(19(23)24)15(13)17-11-6-4-10(2)5-7-11/h4-9,17H,3H2,1-2H3
InChIKeyZMCGRPOQBXRBRO-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.73
Rot. Bonds6

About ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate

ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate (PubChem CID 132593321) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
PubChem CID132593321
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Nameethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccc(C)cc1
InChIInChI=1S/C16H15N3O6/c1-3-25-16(20)13-8-12(18(21)22)9-14(19(23)24)15(13)17-11-6-4-10(2)5-7-11/h4-9,17H,3H2,1-2H3
InChIKeyZMCGRPOQBXRBRO-UHFFFAOYSA-N
XLogP3.73
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate 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

ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate
CID 132593370
2-(4-ethylanilino)-3,5-dinitrobenzoic acid
CID 132591570
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid
CID 2834850
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
2-(3,4-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593329
2-(2,5-dimethylanilino)-3,5-dinitrobenzamide
CID 132593358
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593361

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate?
The IUPAC name of ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate (CID 132593321) is ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate.
What is the SMILES notation for ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate?
The canonical SMILES for ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate?
The InChIKey is ZMCGRPOQBXRBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-3-25-16(20)13-8-12(18(21)22)9-14(19(23)24)15(13)17-11-6-4-10(2)5-7-11/h4-9,17H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate?
ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate has a molecular weight of 345.31 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate is sourced from PubChem (CID 132593321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).