3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid

C22H18N4O7 — CID 5241640

IUPAC3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
SMILESCc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)Nc3cccc(C(=O)O)c3)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C22H18N4O7/c1-12-6-7-17(13(2)8-12)24-20-18(25(30)31)10-15(11-19(20)26(32)33)21(27)23-16-5-3-4-14(9-16)22(28)29/h3-11,24H,1-2H3,(H,23,27)(H,28,29)
InChIKeyWJPJMXAJAZHZIH-UHFFFAOYSA-N
MW450.41 g/mol
LogP4.81
Rot. Bonds7

About 3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid

3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid (PubChem CID 5241640) has the molecular formula C22H18N4O7 and a molecular weight of 450.41 g/mol. Its IUPAC name is 3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
PubChem CID5241640
Molecular FormulaC22H18N4O7
Molecular Weight450.41 g/mol
Exact Mass450.12
IUPAC Name3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
SMILESCc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)Nc3cccc(C(=O)O)c3)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C22H18N4O7/c1-12-6-7-17(13(2)8-12)24-20-18(25(30)31)10-15(11-19(20)26(32)33)21(27)23-16-5-3-4-14(9-16)22(28)29/h3-11,24H,1-2H3,(H,23,27)(H,28,29)
InChIKeyWJPJMXAJAZHZIH-UHFFFAOYSA-N
XLogP4.81
TPSA164.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.81
H-Bond Donors ≤ 53
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-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid
CID 23851516
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-(2,4-dimethylanilino)-3,5-dinitrobenzamide
CID 5241635
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
4-(2-methylanilino)-3,5-dinitrobenzohydrazide
CID 132593736
3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063
3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
CID 2857963
4-(2,6-dibromoanilino)-3-nitrobenzoic acid
CID 107600877
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone
CID 5209634
4-(cyclohexylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2948532

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid (CID 5241640) is 3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid is Cc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)Nc3cccc(C(=O)O)c3)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid?
The InChIKey is WJPJMXAJAZHZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O7/c1-12-6-7-17(13(2)8-12)24-20-18(25(30)31)10-15(11-19(20)26(32)33)21(27)23-16-5-3-4-14(9-16)22(28)29/h3-11,24H,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid?
3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid has a molecular weight of 450.41 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid is sourced from PubChem (CID 5241640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).