1-(6-bromo-3-pyridinyl)butan-1-ol

C9H12BrNO — CID 87126777

IUPAC1-(6-bromo-3-pyridinyl)butan-1-ol
SMILESCCCC(O)c1ccc(Br)nc1
InChIInChI=1S/C9H12BrNO/c1-2-3-8(12)7-4-5-9(10)11-6-7/h4-6,8,12H,2-3H2,1H3
InChIKeyIMZFSKPPMWLFLC-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.68
Rot. Bonds3

About 1-(6-bromo-3-pyridinyl)butan-1-ol

1-(6-bromo-3-pyridinyl)butan-1-ol (PubChem CID 87126777) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)butan-1-ol.

Molecular Properties

Compound Name1-(6-bromo-3-pyridinyl)butan-1-ol
PubChem CID87126777
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name1-(6-bromo-3-pyridinyl)butan-1-ol
SMILESCCCC(O)c1ccc(Br)nc1
InChIInChI=1S/C9H12BrNO/c1-2-3-8(12)7-4-5-9(10)11-6-7/h4-6,8,12H,2-3H2,1H3
InChIKeyIMZFSKPPMWLFLC-UHFFFAOYSA-N
XLogP2.68
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-3-pyridinyl)butan-1-ol?
The IUPAC name of 1-(6-bromo-3-pyridinyl)butan-1-ol (CID 87126777) is 1-(6-bromo-3-pyridinyl)butan-1-ol.
What is the SMILES notation for 1-(6-bromo-3-pyridinyl)butan-1-ol?
The canonical SMILES for 1-(6-bromo-3-pyridinyl)butan-1-ol is CCCC(O)c1ccc(Br)nc1.
What is the InChIKey of 1-(6-bromo-3-pyridinyl)butan-1-ol?
The InChIKey is IMZFSKPPMWLFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-2-3-8(12)7-4-5-9(10)11-6-7/h4-6,8,12H,2-3H2,1H3.
What are the key properties of 1-(6-bromo-3-pyridinyl)butan-1-ol?
1-(6-bromo-3-pyridinyl)butan-1-ol has a molecular weight of 230.10 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-pyridinyl)butan-1-ol is sourced from PubChem (CID 87126777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).