2-[(2-bromophenyl)methylidene]cyclohexan-1-one

C13H13BrO — CID 68642848

IUPAC2-[(2-bromophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCCC1=Cc1ccccc1Br
InChIInChI=1S/C13H13BrO/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1,3,5,7,9H,2,4,6,8H2
InChIKeyWJEROPCSKPVPHZ-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.98
Rot. Bonds1

About 2-[(2-bromophenyl)methylidene]cyclohexan-1-one

2-[(2-bromophenyl)methylidene]cyclohexan-1-one (PubChem CID 68642848) has the molecular formula C13H13BrO and a molecular weight of 265.15 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylidene]cyclohexan-1-one
PubChem CID68642848
Molecular FormulaC13H13BrO
Molecular Weight265.15 g/mol
Exact Mass264.01
IUPAC Name2-[(2-bromophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCCC1=Cc1ccccc1Br
InChIInChI=1S/C13H13BrO/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1,3,5,7,9H,2,4,6,8H2
InChIKeyWJEROPCSKPVPHZ-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4'-Dibromobenzil
CID 96430
p-Bromoacetophenone
CID 7466
3'-Bromoacetophenone
CID 16502
4-Bromobenzophenone
CID 7030
4,4'-Dibromobenzophenone
CID 72868
(3E)-4-(4-Bromophenyl)-3-buten-2-one
CID 968918
4'-Bromochalcone
CID 5355204
4-Bromochalcone
CID 5367147
(1E,4E)-1,5-bis(2-bromophenyl)penta-1,4-dien-3-one
CID 13948729
(2E)-1-(3-Bromophenyl)-3-phenylprop-2-en-1-one
CID 5801435
2'-Bromoacetophenone
CID 75060
1-Butanone, 1-(4-bromophenyl)-
CID 78680

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2-[(2-bromophenyl)methylidene]cyclohexan-1-one (CID 68642848) is 2-[(2-bromophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-[(2-bromophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2-[(2-bromophenyl)methylidene]cyclohexan-1-one is O=C1CCCCC1=Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methylidene]cyclohexan-1-one?
The InChIKey is WJEROPCSKPVPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1,3,5,7,9H,2,4,6,8H2.
What are the key properties of 2-[(2-bromophenyl)methylidene]cyclohexan-1-one?
2-[(2-bromophenyl)methylidene]cyclohexan-1-one has a molecular weight of 265.15 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 68642848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).