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

C17H10ClN3O6 — CID 3513

IUPAC2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H10ClN3O6/c18-12-5-4-9(7-11(12)17(24)25)19-14-13(15(22)20-16(14)23)8-2-1-3-10(6-8)21(26)27/h1-7H,(H,24,25)(H2,19,20,22,23)
InChIKeyQWDGTUJNIPWNGT-UHFFFAOYSA-N
MW387.74 g/mol
LogP2.43
Rot. Bonds5

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

2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (PubChem CID 3513) has the molecular formula C17H10ClN3O6 and a molecular weight of 387.74 g/mol. Its IUPAC name is 2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
PubChem CID3513
Molecular FormulaC17H10ClN3O6
Molecular Weight387.74 g/mol
Exact Mass387.03
IUPAC Name2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H10ClN3O6/c18-12-5-4-9(7-11(12)17(24)25)19-14-13(15(22)20-16(14)23)8-2-1-3-10(6-8)21(26)27/h1-7H,(H,24,25)(H2,19,20,22,23)
InChIKeyQWDGTUJNIPWNGT-UHFFFAOYSA-N
XLogP2.43
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.74
LogP ≤ 52.43
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

SB-409513
CID 448008
3-[(2,5-dioxo-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)amino]benzoic acid
CID 6539491
3-{[4-(2-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539492
3-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539493
3-{[4-(3-nitrophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539495
3-{[4-(4-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539496
2-chloro-5-[(2,5-dioxo-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)amino]benzoic acid
CID 6539498
2-chloro-5-{[4-(2-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539499
2-chloro-5-{[4-(2-nitrophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539500
2-chloro-5-{[4-(4-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 6539502
5-[(3-Carboxyacryloyl)amino]-2-chlorobenzoic acid
CID 5702338
3-({2-[(2-Chlorobenzoyl)amino]-3-phenylacryloyl}amino)benzoic acid
CID 2270034

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (CID 3513) is 2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The InChIKey is QWDGTUJNIPWNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O6/c18-12-5-4-9(7-11(12)17(24)25)19-14-13(15(22)20-16(14)23)8-2-1-3-10(6-8)21(26)27/h1-7H,(H,24,25)(H2,19,20,22,23).
What are the key properties of 2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid has a molecular weight of 387.74 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is sourced from PubChem (CID 3513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).