3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid

C12H12ClN3O4 — CID 107436673

IUPAC3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid
SMILESO=C1CNC(C(=O)Nc2ccc(C(=O)O)cc2Cl)CN1
InChIInChI=1S/C12H12ClN3O4/c13-7-3-6(12(19)20)1-2-8(7)16-11(18)9-4-15-10(17)5-14-9/h1-3,9,14H,4-5H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyKOPPKTMUBHVVEO-UHFFFAOYSA-N
MW297.70 g/mol
LogP0.06
Rot. Bonds3

About 3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid

3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid (PubChem CID 107436673) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is 3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid
PubChem CID107436673
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid
SMILESO=C1CNC(C(=O)Nc2ccc(C(=O)O)cc2Cl)CN1
InChIInChI=1S/C12H12ClN3O4/c13-7-3-6(12(19)20)1-2-8(7)16-11(18)9-4-15-10(17)5-14-9/h1-3,9,14H,4-5H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyKOPPKTMUBHVVEO-UHFFFAOYSA-N
XLogP0.06
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxy-4-methylphenyl)-5-oxopiperazine-2-carboxamide
CID 107434896
2-[[(5-oxopiperazine-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 107437307
N-(4-chloro-3-methoxyphenyl)-5-oxopiperazine-2-carboxamide
CID 107621868
N-(4-hydroxyphenyl)-5-oxopiperazine-2-carboxamide
CID 107434569
N-(6-chloro-2-pyridinyl)-5-oxopiperazine-2-carboxamide
CID 107437364
N-[4-(dimethylcarbamoyl)phenyl]-5-oxopiperazine-2-carboxamide
CID 107434210
N-(2-ethoxy-4-fluorophenyl)-5-oxopiperazine-2-carboxamide
CID 107434659
N-[2-(difluoromethylsulfanyl)phenyl]-5-oxopiperazine-2-carboxamide
CID 107433437
methyl 2-[(5-oxopiperazine-2-carbonyl)amino]benzoate
CID 107433947
N-(2-hydroxy-5-methylsulfonylphenyl)-5-oxopiperazine-2-carboxamide
CID 107437267
N-[5-bromo-2-(dimethylamino)phenyl]-5-oxopiperazine-2-carboxamide
CID 107434603
N-(5-cyano-2-methylphenyl)-5-oxopiperazine-2-carboxamide
CID 107436239

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid (CID 107436673) is 3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid is O=C1CNC(C(=O)Nc2ccc(C(=O)O)cc2Cl)CN1.
What is the InChIKey of 3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid?
The InChIKey is KOPPKTMUBHVVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c13-7-3-6(12(19)20)1-2-8(7)16-11(18)9-4-15-10(17)5-14-9/h1-3,9,14H,4-5H2,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid?
3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid has a molecular weight of 297.70 g/mol, XLogP of 0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-oxopiperazine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107436673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).