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

C23H15N3O7 — CID 2867365

IUPAC4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C23H15N3O7/c1-12-2-3-14(23(30)31)11-19(12)24-20(27)13-4-9-17-18(10-13)22(29)25(21(17)28)15-5-7-16(8-6-15)26(32)33/h2-11H,1H3,(H,24,27)(H,30,31)
InChIKeyCVGHJUYFIRTXJT-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.65
Rot. Bonds5

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

4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 2867365) has the molecular formula C23H15N3O7 and a molecular weight of 445.39 g/mol. Its IUPAC name is 4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID2867365
Molecular FormulaC23H15N3O7
Molecular Weight445.39 g/mol
Exact Mass445.09
IUPAC Name4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C23H15N3O7/c1-12-2-3-14(23(30)31)11-19(12)24-20(27)13-4-9-17-18(10-13)22(29)25(21(17)28)15-5-7-16(8-6-15)26(32)33/h2-11H,1H3,(H,24,27)(H,30,31)
InChIKeyCVGHJUYFIRTXJT-UHFFFAOYSA-N
XLogP3.65
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 2867365) is 4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is CVGHJUYFIRTXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O7/c1-12-2-3-14(23(30)31)11-19(12)24-20(27)13-4-9-17-18(10-13)22(29)25(21(17)28)15-5-7-16(8-6-15)26(32)33/h2-11H,1H3,(H,24,27)(H,30,31).
What are the key properties of 4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 445.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2867365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).