2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid

C13H12Cl2N2O4 — CID 62033494

IUPAC2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H12Cl2N2O4/c14-8-3-7(4-9(15)5-8)13(21)17-2-1-16-12(20)10(17)6-11(18)19/h3-5,10H,1-2,6H2,(H,16,20)(H,18,19)
InChIKeyXMJCNVCJXRIENR-UHFFFAOYSA-N
MW331.16 g/mol
LogP1.41
Rot. Bonds3

About 2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid

2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 62033494) has the molecular formula C13H12Cl2N2O4 and a molecular weight of 331.16 g/mol. Its IUPAC name is 2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID62033494
Molecular FormulaC13H12Cl2N2O4
Molecular Weight331.16 g/mol
Exact Mass330.02
IUPAC Name2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H12Cl2N2O4/c14-8-3-7(4-9(15)5-8)13(21)17-2-1-16-12(20)10(17)6-11(18)19/h3-5,10H,1-2,6H2,(H,16,20)(H,18,19)
InChIKeyXMJCNVCJXRIENR-UHFFFAOYSA-N
XLogP1.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2R)-1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 2431498
2-[1-(3-chloro-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 82872889
2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 106703194
2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 103790397
2-[1-(furan-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62034409
2-[1-(4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032410
2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 103790399
2-[1-(2-hydroxy-5-methylbenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62034046
2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032405
2-[(2S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 95358156
2-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 115596375
methyl 2-[1-(3-chloro-4,5-dimethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 43011903

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid (CID 62033494) is 2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is XMJCNVCJXRIENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O4/c14-8-3-7(4-9(15)5-8)13(21)17-2-1-16-12(20)10(17)6-11(18)19/h3-5,10H,1-2,6H2,(H,16,20)(H,18,19).
What are the key properties of 2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 331.16 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 62033494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).