4-(3,4-dimethylanilino)-3,5-dinitrobenzoate

C15H12N3O6- — CID 7183810

IUPAC4-(3,4-dimethylanilino)-3,5-dinitrobenzoate
SMILESCc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)[O-])cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H13N3O6/c1-8-3-4-11(5-9(8)2)16-14-12(17(21)22)6-10(15(19)20)7-13(14)18(23)24/h3-7,16H,1-2H3,(H,19,20)/p-1
InChIKeyAACJWVBOCTXKHN-UHFFFAOYSA-M
MW330.28 g/mol
LogP2.23
Rot. Bonds5

About 4-(3,4-dimethylanilino)-3,5-dinitrobenzoate

4-(3,4-dimethylanilino)-3,5-dinitrobenzoate (PubChem CID 7183810) has the molecular formula C15H12N3O6- and a molecular weight of 330.28 g/mol. Its IUPAC name is 4-(3,4-dimethylanilino)-3,5-dinitrobenzoate.

Molecular Properties

Compound Name4-(3,4-dimethylanilino)-3,5-dinitrobenzoate
PubChem CID7183810
Molecular FormulaC15H12N3O6-
Molecular Weight330.28 g/mol
Exact Mass330.07
IUPAC Name4-(3,4-dimethylanilino)-3,5-dinitrobenzoate
SMILESCc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)[O-])cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H13N3O6/c1-8-3-4-11(5-9(8)2)16-14-12(17(21)22)6-10(15(19)20)7-13(14)18(23)24/h3-7,16H,1-2H3,(H,19,20)/p-1
InChIKeyAACJWVBOCTXKHN-UHFFFAOYSA-M
XLogP2.23
TPSA138.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 52.23
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

2-(3,4-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593329
4-(3,4-dimethylanilino)-3-nitrobenzamide
CID 4876320
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride
CID 132591591
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
N-(3,4-dimethylphenyl)-3-fluoro-4-nitrobenzamide
CID 62682340
4-(3,5-dimethylanilino)-3,5-dinitrobenzohydrazide
CID 132593851
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 7278870
4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
CID 7103888
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylanilino)-3,5-dinitrobenzoate?
The IUPAC name of 4-(3,4-dimethylanilino)-3,5-dinitrobenzoate (CID 7183810) is 4-(3,4-dimethylanilino)-3,5-dinitrobenzoate.
What is the SMILES notation for 4-(3,4-dimethylanilino)-3,5-dinitrobenzoate?
The canonical SMILES for 4-(3,4-dimethylanilino)-3,5-dinitrobenzoate is Cc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)[O-])cc2[N+](=O)[O-])cc1C.
What is the InChIKey of 4-(3,4-dimethylanilino)-3,5-dinitrobenzoate?
The InChIKey is AACJWVBOCTXKHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13N3O6/c1-8-3-4-11(5-9(8)2)16-14-12(17(21)22)6-10(15(19)20)7-13(14)18(23)24/h3-7,16H,1-2H3,(H,19,20)/p-1.
What are the key properties of 4-(3,4-dimethylanilino)-3,5-dinitrobenzoate?
4-(3,4-dimethylanilino)-3,5-dinitrobenzoate has a molecular weight of 330.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylanilino)-3,5-dinitrobenzoate is sourced from PubChem (CID 7183810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).