3-bromo-2-methoxycyclohexan-1-one

C7H11BrO2 — CID 10375716

IUPAC3-bromo-2-methoxycyclohexan-1-one
SMILESCOC1C(=O)CCCC1Br
InChIInChI=1S/C7H11BrO2/c1-10-7-5(8)3-2-4-6(7)9/h5,7H,2-4H2,1H3
InChIKeyAOPGDNVFDZYUHE-UHFFFAOYSA-N
MW207.07 g/mol
LogP1.52
Rot. Bonds1

About 3-bromo-2-methoxycyclohexan-1-one

3-bromo-2-methoxycyclohexan-1-one (PubChem CID 10375716) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is 3-bromo-2-methoxycyclohexan-1-one.

Molecular Properties

Compound Name3-bromo-2-methoxycyclohexan-1-one
PubChem CID10375716
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name3-bromo-2-methoxycyclohexan-1-one
SMILESCOC1C(=O)CCCC1Br
InChIInChI=1S/C7H11BrO2/c1-10-7-5(8)3-2-4-6(7)9/h5,7H,2-4H2,1H3
InChIKeyAOPGDNVFDZYUHE-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid
CID 10773514
cis-(2S,3S)-2,3-dibromocyclohexan-1-one
CID 11780109
(1S,6R)-7-methoxy-8-methylidenebicyclo[4.2.0]octan-2-one
CID 117071156
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
(2S)-2-(dimethoxymethyl)cyclohexan-1-one
CID 92982538
(1S,3aR,7aR)-1-methoxy-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 15724631
9-methyl-9-azabicyclo[4.2.1]nonan-2-one
CID 14442490
cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one
CID 131020764
2-(2-methoxypropan-2-yl)cyclopentan-1-one
CID 13014764
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
CID 101057630

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxycyclohexan-1-one?
The IUPAC name of 3-bromo-2-methoxycyclohexan-1-one (CID 10375716) is 3-bromo-2-methoxycyclohexan-1-one.
What is the SMILES notation for 3-bromo-2-methoxycyclohexan-1-one?
The canonical SMILES for 3-bromo-2-methoxycyclohexan-1-one is COC1C(=O)CCCC1Br.
What is the InChIKey of 3-bromo-2-methoxycyclohexan-1-one?
The InChIKey is AOPGDNVFDZYUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-10-7-5(8)3-2-4-6(7)9/h5,7H,2-4H2,1H3.
What are the key properties of 3-bromo-2-methoxycyclohexan-1-one?
3-bromo-2-methoxycyclohexan-1-one has a molecular weight of 207.07 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxycyclohexan-1-one is sourced from PubChem (CID 10375716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).