2-(3-bromophenyl)cyclohex-2-en-1-one

C12H11BrO — CID 130518078

IUPAC2-(3-bromophenyl)cyclohex-2-en-1-one
SMILESO=C1CCCC=C1c1cccc(Br)c1
InChIInChI=1S/C12H11BrO/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h3-6,8H,1-2,7H2
InChIKeyLTVFRFCFDQQZRF-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.59
Rot. Bonds1

About 2-(3-bromophenyl)cyclohex-2-en-1-one

2-(3-bromophenyl)cyclohex-2-en-1-one (PubChem CID 130518078) has the molecular formula C12H11BrO and a molecular weight of 251.12 g/mol. Its IUPAC name is 2-(3-bromophenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3-bromophenyl)cyclohex-2-en-1-one
PubChem CID130518078
Molecular FormulaC12H11BrO
Molecular Weight251.12 g/mol
Exact Mass250.00
IUPAC Name2-(3-bromophenyl)cyclohex-2-en-1-one
SMILESO=C1CCCC=C1c1cccc(Br)c1
InChIInChI=1S/C12H11BrO/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h3-6,8H,1-2,7H2
InChIKeyLTVFRFCFDQQZRF-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(3-bromophenyl)cyclohex-2-en-1-one (CID 130518078) is 2-(3-bromophenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(3-bromophenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(3-bromophenyl)cyclohex-2-en-1-one is O=C1CCCC=C1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)cyclohex-2-en-1-one?
The InChIKey is LTVFRFCFDQQZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h3-6,8H,1-2,7H2.
What are the key properties of 2-(3-bromophenyl)cyclohex-2-en-1-one?
2-(3-bromophenyl)cyclohex-2-en-1-one has a molecular weight of 251.12 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 130518078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).