3-chloro-1-pent-4-ynylpyrazin-2-one

C9H9ClN2O — CID 114561564

IUPAC3-chloro-1-pent-4-ynylpyrazin-2-one
SMILESC#CCCCn1ccnc(Cl)c1=O
InChIInChI=1S/C9H9ClN2O/c1-2-3-4-6-12-7-5-11-8(10)9(12)13/h1,5,7H,3-4,6H2
InChIKeyVTOSISSVSZEYKL-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.31
Rot. Bonds3

About 3-chloro-1-pent-4-ynylpyrazin-2-one

3-chloro-1-pent-4-ynylpyrazin-2-one (PubChem CID 114561564) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 3-chloro-1-pent-4-ynylpyrazin-2-one.

Molecular Properties

Compound Name3-chloro-1-pent-4-ynylpyrazin-2-one
PubChem CID114561564
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name3-chloro-1-pent-4-ynylpyrazin-2-one
SMILESC#CCCCn1ccnc(Cl)c1=O
InChIInChI=1S/C9H9ClN2O/c1-2-3-4-6-12-7-5-11-8(10)9(12)13/h1,5,7H,3-4,6H2
InChIKeyVTOSISSVSZEYKL-UHFFFAOYSA-N
XLogP1.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-pent-4-ynylpyrazin-2-one?
The IUPAC name of 3-chloro-1-pent-4-ynylpyrazin-2-one (CID 114561564) is 3-chloro-1-pent-4-ynylpyrazin-2-one.
What is the SMILES notation for 3-chloro-1-pent-4-ynylpyrazin-2-one?
The canonical SMILES for 3-chloro-1-pent-4-ynylpyrazin-2-one is C#CCCCn1ccnc(Cl)c1=O.
What is the InChIKey of 3-chloro-1-pent-4-ynylpyrazin-2-one?
The InChIKey is VTOSISSVSZEYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-2-3-4-6-12-7-5-11-8(10)9(12)13/h1,5,7H,3-4,6H2.
What are the key properties of 3-chloro-1-pent-4-ynylpyrazin-2-one?
3-chloro-1-pent-4-ynylpyrazin-2-one has a molecular weight of 196.64 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-pent-4-ynylpyrazin-2-one is sourced from PubChem (CID 114561564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).