3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid

C17H11N3O6 — CID 6539495

IUPAC3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H11N3O6/c21-15-13(9-3-2-6-12(8-9)20(25)26)14(16(22)19-15)18-11-5-1-4-10(7-11)17(23)24/h1-8H,(H,23,24)(H2,18,19,21,22)
InChIKeyJJUNZYVUGWVURX-UHFFFAOYSA-N
MW353.29 g/mol
LogP1.77
Rot. Bonds5

About 3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid

3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (PubChem CID 6539495) has the molecular formula C17H11N3O6 and a molecular weight of 353.29 g/mol. Its IUPAC name is 3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
PubChem CID6539495
Molecular FormulaC17H11N3O6
Molecular Weight353.29 g/mol
Exact Mass353.06
IUPAC Name3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H11N3O6/c21-15-13(9-3-2-6-12(8-9)20(25)26)14(16(22)19-15)18-11-5-1-4-10(7-11)17(23)24/h1-8H,(H,23,24)(H2,18,19,21,22)
InChIKeyJJUNZYVUGWVURX-UHFFFAOYSA-N
XLogP1.77
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 51.77
H-Bond Donors ≤ 53
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

Nppb
CID 4549
3-((4-Nitrophenyl)amino)benzoic acid
CID 4763851
3-(2,4-Dinitroanilino)benzoic acid
CID 617499
5-Nitro-N-phenylanthranilic acid
CID 231061
Mls000757200
CID 349243
4-Acetamido-3-nitrobenzoic acid
CID 73758
Benzoic acid, 5-(acetylamino)-2-nitro-
CID 78076
3-Nitro-4-(p-tolylamino)benzoic acid
CID 2850604
3-(Benzoylamino)benzoic acid
CID 256617
5-Nitro-2-((2-phenylethyl)amino)benzoic acid
CID 2725582
2-(2-Carboxyanilino)-5-nitrobenzoic acid
CID 2731753
2'-Nitrophthalanilic acid
CID 237481

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (CID 6539495) is 3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The InChIKey is JJUNZYVUGWVURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O6/c21-15-13(9-3-2-6-12(8-9)20(25)26)14(16(22)19-15)18-11-5-1-4-10(7-11)17(23)24/h1-8H,(H,23,24)(H2,18,19,21,22).
What are the key properties of 3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid has a molecular weight of 353.29 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is sourced from PubChem (CID 6539495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).