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

C17H10Cl2N2O4 — CID 6539502

IUPAC2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H10Cl2N2O4/c18-9-3-1-8(2-4-9)13-14(16(23)21-15(13)22)20-10-5-6-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
InChIKeyACBZAFIQJQQSBY-UHFFFAOYSA-N
MW377.18 g/mol
LogP3.17
Rot. Bonds4

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

2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (PubChem CID 6539502) has the molecular formula C17H10Cl2N2O4 and a molecular weight of 377.18 g/mol. Its IUPAC name is 2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
PubChem CID6539502
Molecular FormulaC17H10Cl2N2O4
Molecular Weight377.18 g/mol
Exact Mass376.00
IUPAC Name2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H10Cl2N2O4/c18-9-3-1-8(2-4-9)13-14(16(23)21-15(13)22)20-10-5-6-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
InChIKeyACBZAFIQJQQSBY-UHFFFAOYSA-N
XLogP3.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

SB-409513
CID 448008
3-{[(4-Chlorophenyl)carbamoyl]amino}benzoic acid
CID 2989360
4'-Chlorophthalanilic acid
CID 238009
2-Chloro-5-(2,5-dioxo-pyrrolidin-1-yl)-benzoic acid
CID 792345
2-chloro-5-{[4-(3-nitrophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 3513
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (CID 6539502) is 2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The InChIKey is ACBZAFIQJQQSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2O4/c18-9-3-1-8(2-4-9)13-14(16(23)21-15(13)22)20-10-5-6-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23).
What are the key properties of 2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid has a molecular weight of 377.18 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is sourced from PubChem (CID 6539502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).