3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol

C9H8BrNO — CID 146448453

IUPAC3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol
SMILESCc1nc(C#CCO)ccc1Br
InChIInChI=1S/C9H8BrNO/c1-7-9(10)5-4-8(11-7)3-2-6-12/h4-5,12H,6H2,1H3
InChIKeyKDSPQHHFUWCOKM-UHFFFAOYSA-N
MW226.07 g/mol
LogP1.50
Rot. Bonds

About 3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol

3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol (PubChem CID 146448453) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol
PubChem CID146448453
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol
SMILESCc1nc(C#CCO)ccc1Br
InChIInChI=1S/C9H8BrNO/c1-7-9(10)5-4-8(11-7)3-2-6-12/h4-5,12H,6H2,1H3
InChIKeyKDSPQHHFUWCOKM-UHFFFAOYSA-N
XLogP1.50
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol?
The IUPAC name of 3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol (CID 146448453) is 3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol is Cc1nc(C#CCO)ccc1Br.
What is the InChIKey of 3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol?
The InChIKey is KDSPQHHFUWCOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-7-9(10)5-4-8(11-7)3-2-6-12/h4-5,12H,6H2,1H3.
What are the key properties of 3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol?
3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol has a molecular weight of 226.07 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-methyl-2-pyridinyl)prop-2-yn-1-ol is sourced from PubChem (CID 146448453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).