4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol

C13H11ClN2O — CID 13464828

IUPAC4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1nc2ccccc2nc1Cl
InChIInChI=1S/C13H11ClN2O/c1-13(2,17)8-7-11-12(14)16-10-6-4-3-5-9(10)15-11/h3-6,17H,1-2H3
InChIKeyZLSVNHWFQADVQP-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.41
Rot. Bonds

About 4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol

4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol (PubChem CID 13464828) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol
PubChem CID13464828
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1nc2ccccc2nc1Cl
InChIInChI=1S/C13H11ClN2O/c1-13(2,17)8-7-11-12(14)16-10-6-4-3-5-9(10)15-11/h3-6,17H,1-2H3
InChIKeyZLSVNHWFQADVQP-UHFFFAOYSA-N
XLogP2.41
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.41
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)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol (CID 13464828) is 4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1nc2ccccc2nc1Cl.
What is the InChIKey of 4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol?
The InChIKey is ZLSVNHWFQADVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c1-13(2,17)8-7-11-12(14)16-10-6-4-3-5-9(10)15-11/h3-6,17H,1-2H3.
What are the key properties of 4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol?
4-(3-chloroquinoxalin-2-yl)-2-methylbut-3-yn-2-ol has a molecular weight of 246.70 g/mol, XLogP of 2.41, 0 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)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 13464828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).