methyl 4-(4-methylanilino)-3,5-dinitrobenzoate

C15H13N3O6 — CID 132593750

IUPACmethyl 4-(4-methylanilino)-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Nc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O6/c1-9-3-5-11(6-4-9)16-14-12(17(20)21)7-10(15(19)24-2)8-13(14)18(22)23/h3-8,16H,1-2H3
InChIKeyWKEBTISPRHHNKF-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.34
Rot. Bonds5

About methyl 4-(4-methylanilino)-3,5-dinitrobenzoate

methyl 4-(4-methylanilino)-3,5-dinitrobenzoate (PubChem CID 132593750) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is methyl 4-(4-methylanilino)-3,5-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-methylanilino)-3,5-dinitrobenzoate
PubChem CID132593750
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Namemethyl 4-(4-methylanilino)-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Nc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O6/c1-9-3-5-11(6-4-9)16-14-12(17(20)21)7-10(15(19)24-2)8-13(14)18(22)23/h3-8,16H,1-2H3
InChIKeyWKEBTISPRHHNKF-UHFFFAOYSA-N
XLogP3.34
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.34
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'}

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Related Compounds

4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
CID 132593901
methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
CID 4170370
4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride
CID 132591591
dimethyl 5-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486341
ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593321
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
4-(3,4-dimethylanilino)-3,5-dinitrobenzoate
CID 7183810
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241323
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate
CID 156811028

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylanilino)-3,5-dinitrobenzoate?
The IUPAC name of methyl 4-(4-methylanilino)-3,5-dinitrobenzoate (CID 132593750) is methyl 4-(4-methylanilino)-3,5-dinitrobenzoate.
What is the SMILES notation for methyl 4-(4-methylanilino)-3,5-dinitrobenzoate?
The canonical SMILES for methyl 4-(4-methylanilino)-3,5-dinitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(Nc2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(4-methylanilino)-3,5-dinitrobenzoate?
The InChIKey is WKEBTISPRHHNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-9-3-5-11(6-4-9)16-14-12(17(20)21)7-10(15(19)24-2)8-13(14)18(22)23/h3-8,16H,1-2H3.
What are the key properties of methyl 4-(4-methylanilino)-3,5-dinitrobenzoate?
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate has a molecular weight of 331.28 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylanilino)-3,5-dinitrobenzoate is sourced from PubChem (CID 132593750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).