4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one

C14H13ClN2O3 — CID 81290136

IUPAC4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2ccc(C#CCO)c(Cl)c2)CCN1
InChIInChI=1S/C14H13ClN2O3/c15-12-8-11(4-3-10(12)2-1-7-18)14(20)17-6-5-16-13(19)9-17/h3-4,8,18H,5-7,9H2,(H,16,19)
InChIKeyVFAHTDSKDSOGKR-UHFFFAOYSA-N
MW292.72 g/mol
LogP0.26
Rot. Bonds1

About 4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one

4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one (PubChem CID 81290136) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one
PubChem CID81290136
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2ccc(C#CCO)c(Cl)c2)CCN1
InChIInChI=1S/C14H13ClN2O3/c15-12-8-11(4-3-10(12)2-1-7-18)14(20)17-6-5-16-13(19)9-17/h3-4,8,18H,5-7,9H2,(H,16,19)
InChIKeyVFAHTDSKDSOGKR-UHFFFAOYSA-N
XLogP0.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one
CID 81289362
4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one
CID 63798114
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81290747
4-(4-amino-3,5-dichlorobenzoyl)piperazin-2-one
CID 82832628
4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one
CID 65364125
4-(2,4-dichlorobenzoyl)piperazin-2-one
CID 30288935
4-(3-oxopiperazine-1-carbonyl)benzonitrile
CID 24699494
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone
CID 81290258
4-(4-sulfanylbenzoyl)piperazin-2-one
CID 107021530
4-(3-bromo-4-fluorobenzoyl)piperazin-2-one
CID 103706381
4-(4-aminobenzoyl)piperazin-2-one;hydrochloride
CID 119681651
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone
CID 81294944

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one?
The IUPAC name of 4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one (CID 81290136) is 4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one.
What is the SMILES notation for 4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one?
The canonical SMILES for 4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one is O=C1CN(C(=O)c2ccc(C#CCO)c(Cl)c2)CCN1.
What is the InChIKey of 4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one?
The InChIKey is VFAHTDSKDSOGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c15-12-8-11(4-3-10(12)2-1-7-18)14(20)17-6-5-16-13(19)9-17/h3-4,8,18H,5-7,9H2,(H,16,19).
What are the key properties of 4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one?
4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one has a molecular weight of 292.72 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one is sourced from PubChem (CID 81290136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).