2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid

C12H12ClN3O5 — CID 104835181

IUPAC2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O5/c13-7-2-1-3-8(11(7)16(20)21)15-5-4-14-12(19)9(15)6-10(17)18/h1-3,9H,4-6H2,(H,14,19)(H,17,18)
InChIKeyGEHHVULIWKTWLY-UHFFFAOYSA-N
MW313.70 g/mol
LogP1.03
Rot. Bonds4

About 2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid

2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 104835181) has the molecular formula C12H12ClN3O5 and a molecular weight of 313.70 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID104835181
Molecular FormulaC12H12ClN3O5
Molecular Weight313.70 g/mol
Exact Mass313.05
IUPAC Name2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O5/c13-7-2-1-3-8(11(7)16(20)21)15-5-4-14-12(19)9(15)6-10(17)18/h1-3,9H,4-6H2,(H,14,19)(H,17,18)
InChIKeyGEHHVULIWKTWLY-UHFFFAOYSA-N
XLogP1.03
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.70
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 82019151
2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 79513830
2-[1-(6-cyano-2-pyridinyl)-3-oxopiperazin-2-yl]acetic acid
CID 64588952
2-[1-[1-(2-chlorophenyl)ethyl]-3-oxopiperazin-2-yl]acetic acid
CID 65071303
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427582
2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 114890122
2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid
CID 136958964
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-4-carboxylic acid
CID 104835169
1-(3-chloro-2-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 104839330
2-[1-(5-fluoropyrimidin-2-yl)-3-oxopiperazin-2-yl]acetic acid
CID 104605926
(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727517
(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 104839303

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid (CID 104835181) is 2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is GEHHVULIWKTWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O5/c13-7-2-1-3-8(11(7)16(20)21)15-5-4-14-12(19)9(15)6-10(17)18/h1-3,9H,4-6H2,(H,14,19)(H,17,18).
What are the key properties of 2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 313.70 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 104835181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).