4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol

C12H9ClN2O — CID 12658918

IUPAC4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol
SMILESOCCC#Cc1nc2ccccc2nc1Cl
InChIInChI=1S/C12H9ClN2O/c13-12-11(7-3-4-8-16)14-9-5-1-2-6-10(9)15-12/h1-2,5-6,16H,4,8H2
InChIKeySVSSPRADKLTYAO-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.02
Rot. Bonds1

About 4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol

4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol (PubChem CID 12658918) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is 4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol
PubChem CID12658918
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Name4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol
SMILESOCCC#Cc1nc2ccccc2nc1Cl
InChIInChI=1S/C12H9ClN2O/c13-12-11(7-3-4-8-16)14-9-5-1-2-6-10(9)15-12/h1-2,5-6,16H,4,8H2
InChIKeySVSSPRADKLTYAO-UHFFFAOYSA-N
XLogP2.02
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.02
H-Bond Donors ≤ 51
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-chloroquinoxalin-2-yl)but-3-yn-1-ol?
The IUPAC name of 4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol (CID 12658918) is 4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol is OCCC#Cc1nc2ccccc2nc1Cl.
What is the InChIKey of 4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol?
The InChIKey is SVSSPRADKLTYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O/c13-12-11(7-3-4-8-16)14-9-5-1-2-6-10(9)15-12/h1-2,5-6,16H,4,8H2.
What are the key properties of 4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol?
4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol has a molecular weight of 232.67 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroquinoxalin-2-yl)but-3-yn-1-ol is sourced from PubChem (CID 12658918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).