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

C15H15ClN2O3 — CID 81289362

IUPAC4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2ccc(C#CCCO)c(Cl)c2)CCN1
InChIInChI=1S/C15H15ClN2O3/c16-13-9-12(5-4-11(13)3-1-2-8-19)15(21)18-7-6-17-14(20)10-18/h4-5,9,19H,2,6-8,10H2,(H,17,20)
InChIKeyDYXXPOKYGCRGFX-UHFFFAOYSA-N
MW306.75 g/mol
LogP0.65
Rot. Bonds2

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

4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one (PubChem CID 81289362) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one
PubChem CID81289362
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2ccc(C#CCCO)c(Cl)c2)CCN1
InChIInChI=1S/C15H15ClN2O3/c16-13-9-12(5-4-11(13)3-1-2-8-19)15(21)18-7-6-17-14(20)10-18/h4-5,9,19H,2,6-8,10H2,(H,17,20)
InChIKeyDYXXPOKYGCRGFX-UHFFFAOYSA-N
XLogP0.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one?
The IUPAC name of 4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one (CID 81289362) is 4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one.
What is the SMILES notation for 4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one?
The canonical SMILES for 4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one is O=C1CN(C(=O)c2ccc(C#CCCO)c(Cl)c2)CCN1.
What is the InChIKey of 4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one?
The InChIKey is DYXXPOKYGCRGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c16-13-9-12(5-4-11(13)3-1-2-8-19)15(21)18-7-6-17-14(20)10-18/h4-5,9,19H,2,6-8,10H2,(H,17,20).
What are the key properties of 4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one?
4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one has a molecular weight of 306.75 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one is sourced from PubChem (CID 81289362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).