3-(6-bromo-2-pyridinyl)cyclohexan-1-one

C11H12BrNO — CID 130044737

IUPAC3-(6-bromo-2-pyridinyl)cyclohexan-1-one
SMILESO=C1CCCC(c2cccc(Br)n2)C1
InChIInChI=1S/C11H12BrNO/c12-11-6-2-5-10(13-11)8-3-1-4-9(14)7-8/h2,5-6,8H,1,3-4,7H2
InChIKeySNJMBGLKIAAQTA-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.07
Rot. Bonds1

About 3-(6-bromo-2-pyridinyl)cyclohexan-1-one

3-(6-bromo-2-pyridinyl)cyclohexan-1-one (PubChem CID 130044737) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-(6-bromo-2-pyridinyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(6-bromo-2-pyridinyl)cyclohexan-1-one
PubChem CID130044737
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name3-(6-bromo-2-pyridinyl)cyclohexan-1-one
SMILESO=C1CCCC(c2cccc(Br)n2)C1
InChIInChI=1S/C11H12BrNO/c12-11-6-2-5-10(13-11)8-3-1-4-9(14)7-8/h2,5-6,8H,1,3-4,7H2
InChIKeySNJMBGLKIAAQTA-UHFFFAOYSA-N
XLogP3.07
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.07
H-Bond Donors ≤ 50
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 3-(6-bromo-2-pyridinyl)cyclohexan-1-one?
The IUPAC name of 3-(6-bromo-2-pyridinyl)cyclohexan-1-one (CID 130044737) is 3-(6-bromo-2-pyridinyl)cyclohexan-1-one.
What is the SMILES notation for 3-(6-bromo-2-pyridinyl)cyclohexan-1-one?
The canonical SMILES for 3-(6-bromo-2-pyridinyl)cyclohexan-1-one is O=C1CCCC(c2cccc(Br)n2)C1.
What is the InChIKey of 3-(6-bromo-2-pyridinyl)cyclohexan-1-one?
The InChIKey is SNJMBGLKIAAQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c12-11-6-2-5-10(13-11)8-3-1-4-9(14)7-8/h2,5-6,8H,1,3-4,7H2.
What are the key properties of 3-(6-bromo-2-pyridinyl)cyclohexan-1-one?
3-(6-bromo-2-pyridinyl)cyclohexan-1-one has a molecular weight of 254.13 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-pyridinyl)cyclohexan-1-one is sourced from PubChem (CID 130044737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).