2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid

C16H12ClN3O4 — CID 10020472

IUPAC2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCc1cc(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C16H12ClN3O4/c17-9-5-8(13-12(6-9)19-14(21)15(22)20-13)7-18-11-4-2-1-3-10(11)16(23)24/h1-6,18H,7H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyJEDNBGQTGZWNTC-UHFFFAOYSA-N
MW345.74 g/mol
LogP2.18
Rot. Bonds4

About 2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid

2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid (PubChem CID 10020472) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is 2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid
PubChem CID10020472
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCc1cc(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C16H12ClN3O4/c17-9-5-8(13-12(6-9)19-14(21)15(22)20-13)7-18-11-4-2-1-3-10(11)16(23)24/h1-6,18H,7H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyJEDNBGQTGZWNTC-UHFFFAOYSA-N
XLogP2.18
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{[N-(2-Acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid
CID 16221501
2-({3-[(3-Chlorobenzoyl)amino]benzoyl}amino)benzoic acid
CID 1217038
2-[[2-(3-Chloro-4-fluoroanilino)acetyl]amino]benzoic acid
CID 11244189
2-[[2-(3,4-Dichloroanilino)acetyl]amino]benzoic acid
CID 11302201
2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid
CID 11462319
2-[[2-(2-Acetyl-4-chloroanilino)acetyl]amino]benzoic acid
CID 16221215
2-[[2-(2-Acetyl-4-chloro-5-methylanilino)acetyl]amino]benzoic acid
CID 16221217
2-[[2-(2-Acetyl-4,5-dichloroanilino)acetyl]amino]benzoic acid
CID 16221218
2-[[2-(2-Acetyl-4-chloro-5-fluoroanilino)acetyl]amino]benzoic acid
CID 16221219
2-[[5-Chloro-2-[(2-fluorobenzoyl)amino]benzoyl]amino]benzoic acid
CID 54762187
N-(2-Amino-4-chlorophenyl)anthranilic acid
CID 610730
5-[(3-Chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 16033103

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid?
The IUPAC name of 2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid (CID 10020472) is 2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid?
The canonical SMILES for 2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid is O=C(O)c1ccccc1NCc1cc(Cl)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid?
The InChIKey is JEDNBGQTGZWNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c17-9-5-8(13-12(6-9)19-14(21)15(22)20-13)7-18-11-4-2-1-3-10(11)16(23)24/h1-6,18H,7H2,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid?
2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid has a molecular weight of 345.74 g/mol, XLogP of 2.18, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 10020472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).