4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one

C12H14BrNO2 — CID 154639829

IUPAC4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one
SMILESCOC1(c2cccc(Br)n2)CCC(=O)CC1
InChIInChI=1S/C12H14BrNO2/c1-16-12(7-5-9(15)6-8-12)10-3-2-4-11(13)14-10/h2-4H,5-8H2,1H3
InChIKeyCEAUEFBFRFRTBS-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.83
Rot. Bonds2

About 4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one

4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one (PubChem CID 154639829) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one.

Molecular Properties

Compound Name4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one
PubChem CID154639829
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one
SMILESCOC1(c2cccc(Br)n2)CCC(=O)CC1
InChIInChI=1S/C12H14BrNO2/c1-16-12(7-5-9(15)6-8-12)10-3-2-4-11(13)14-10/h2-4H,5-8H2,1H3
InChIKeyCEAUEFBFRFRTBS-UHFFFAOYSA-N
XLogP2.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.83
H-Bond Donors ≤ 50
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 4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one?
The IUPAC name of 4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one (CID 154639829) is 4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one.
What is the SMILES notation for 4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one?
The canonical SMILES for 4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one is COC1(c2cccc(Br)n2)CCC(=O)CC1.
What is the InChIKey of 4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one?
The InChIKey is CEAUEFBFRFRTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-16-12(7-5-9(15)6-8-12)10-3-2-4-11(13)14-10/h2-4H,5-8H2,1H3.
What are the key properties of 4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one?
4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one has a molecular weight of 284.15 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-pyridinyl)-4-methoxycyclohexan-1-one is sourced from PubChem (CID 154639829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).