4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

C22H13N3O7 — CID 1103362

IUPAC4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)cc1
InChIInChI=1S/C22H13N3O7/c26-19(23-14-7-4-12(5-8-14)22(29)30)13-6-9-17-18(10-13)21(28)24(20(17)27)15-2-1-3-16(11-15)25(31)32/h1-11H,(H,23,26)(H,29,30)
InChIKeyLZVLATDDPLKDJU-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.35
Rot. Bonds5

About 4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 1103362) has the molecular formula C22H13N3O7 and a molecular weight of 431.36 g/mol. Its IUPAC name is 4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID1103362
Molecular FormulaC22H13N3O7
Molecular Weight431.36 g/mol
Exact Mass431.08
IUPAC Name4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)cc1
InChIInChI=1S/C22H13N3O7/c26-19(23-14-7-4-12(5-8-14)22(29)30)13-6-9-17-18(10-13)21(28)24(20(17)27)15-2-1-3-16(11-15)25(31)32/h1-11H,(H,23,26)(H,29,30)
InChIKeyLZVLATDDPLKDJU-UHFFFAOYSA-N
XLogP3.35
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1014239
2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
CID 3094268
N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1083287
N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1103603
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9322343
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3681943
2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid
CID 17341861

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 1103362) is 4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)cc1.
What is the InChIKey of 4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is LZVLATDDPLKDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O7/c26-19(23-14-7-4-12(5-8-14)22(29)30)13-6-9-17-18(10-13)21(28)24(20(17)27)15-2-1-3-16(11-15)25(31)32/h1-11H,(H,23,26)(H,29,30).
What are the key properties of 4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 431.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1103362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).