4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one

C10H12ClN3O — CID 60617185

IUPAC4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one
SMILESO=C1CN(Cc2cccnc2Cl)CCN1
InChIInChI=1S/C10H12ClN3O/c11-10-8(2-1-3-13-10)6-14-5-4-12-9(15)7-14/h1-3H,4-7H2,(H,12,15)
InChIKeyVPAUFVATQFLJCH-UHFFFAOYSA-N
MW225.68 g/mol
LogP0.67
Rot. Bonds2

About 4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one

4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one (PubChem CID 60617185) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one
PubChem CID60617185
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one
SMILESO=C1CN(Cc2cccnc2Cl)CCN1
InChIInChI=1S/C10H12ClN3O/c11-10-8(2-1-3-13-10)6-14-5-4-12-9(15)7-14/h1-3H,4-7H2,(H,12,15)
InChIKeyVPAUFVATQFLJCH-UHFFFAOYSA-N
XLogP0.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one?
The IUPAC name of 4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one (CID 60617185) is 4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one is O=C1CN(Cc2cccnc2Cl)CCN1.
What is the InChIKey of 4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one?
The InChIKey is VPAUFVATQFLJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O/c11-10-8(2-1-3-13-10)6-14-5-4-12-9(15)7-14/h1-3H,4-7H2,(H,12,15).
What are the key properties of 4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one?
4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one has a molecular weight of 225.68 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one is sourced from PubChem (CID 60617185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).