1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol

C9H12BrNO2 — CID 58629904

IUPAC1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol
SMILESCOCCC(O)c1cccc(Br)n1
InChIInChI=1S/C9H12BrNO2/c1-13-6-5-8(12)7-3-2-4-9(10)11-7/h2-4,8,12H,5-6H2,1H3
InChIKeyBZWMIEWYLJAYLU-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.91
Rot. Bonds4

About 1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol

1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol (PubChem CID 58629904) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol
PubChem CID58629904
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol
SMILESCOCCC(O)c1cccc(Br)n1
InChIInChI=1S/C9H12BrNO2/c1-13-6-5-8(12)7-3-2-4-9(10)11-7/h2-4,8,12H,5-6H2,1H3
InChIKeyBZWMIEWYLJAYLU-UHFFFAOYSA-N
XLogP1.91
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.91
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 1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol (CID 58629904) is 1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol is COCCC(O)c1cccc(Br)n1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol?
The InChIKey is BZWMIEWYLJAYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-13-6-5-8(12)7-3-2-4-9(10)11-7/h2-4,8,12H,5-6H2,1H3.
What are the key properties of 1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol?
1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol has a molecular weight of 246.10 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol is sourced from PubChem (CID 58629904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).