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

C17H10ClN3O6 — CID 6539500

IUPAC2-chloro-5-[[4-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H10ClN3O6/c18-11-6-5-8(7-10(11)17(24)25)19-14-13(15(22)20-16(14)23)9-3-1-2-4-12(9)21(26)27/h1-7H,(H,24,25)(H2,19,20,22,23)
InChIKeyIGCCKDSIYZVXOF-UHFFFAOYSA-N
MW387.74 g/mol
LogP2.43
Rot. Bonds5

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

2-chloro-5-[[4-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (PubChem CID 6539500) has the molecular formula C17H10ClN3O6 and a molecular weight of 387.74 g/mol. Its IUPAC name is 2-chloro-5-[[4-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[4-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
PubChem CID6539500
Molecular FormulaC17H10ClN3O6
Molecular Weight387.74 g/mol
Exact Mass387.03
IUPAC Name2-chloro-5-[[4-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H10ClN3O6/c18-11-6-5-8(7-10(11)17(24)25)19-14-13(15(22)20-16(14)23)9-3-1-2-4-12(9)21(26)27/h1-7H,(H,24,25)(H2,19,20,22,23)
InChIKeyIGCCKDSIYZVXOF-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[4-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (CID 6539500) is 2-chloro-5-[[4-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[4-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[4-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[4-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The InChIKey is IGCCKDSIYZVXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O6/c18-11-6-5-8(7-10(11)17(24)25)19-14-13(15(22)20-16(14)23)9-3-1-2-4-12(9)21(26)27/h1-7H,(H,24,25)(H2,19,20,22,23).
What are the key properties of 2-chloro-5-[[4-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
2-chloro-5-[[4-(2-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-(2-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is sourced from PubChem (CID 6539500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).