2-bromo-5-phenylcyclohexene-1-carbaldehyde

C13H13BrO — CID 102027984

IUPAC2-bromo-5-phenylcyclohexene-1-carbaldehyde
SMILESO=CC1=C(Br)CCC(c2ccccc2)C1
InChIInChI=1S/C13H13BrO/c14-13-7-6-11(8-12(13)9-15)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2
InChIKeyYRZKKOANWYYQJP-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.80
Rot. Bonds2

About 2-bromo-5-phenylcyclohexene-1-carbaldehyde

2-bromo-5-phenylcyclohexene-1-carbaldehyde (PubChem CID 102027984) has the molecular formula C13H13BrO and a molecular weight of 265.15 g/mol. Its IUPAC name is 2-bromo-5-phenylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-bromo-5-phenylcyclohexene-1-carbaldehyde
PubChem CID102027984
Molecular FormulaC13H13BrO
Molecular Weight265.15 g/mol
Exact Mass264.01
IUPAC Name2-bromo-5-phenylcyclohexene-1-carbaldehyde
SMILESO=CC1=C(Br)CCC(c2ccccc2)C1
InChIInChI=1S/C13H13BrO/c14-13-7-6-11(8-12(13)9-15)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2
InChIKeyYRZKKOANWYYQJP-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-phenylcyclohexene-1-carbaldehyde?
The IUPAC name of 2-bromo-5-phenylcyclohexene-1-carbaldehyde (CID 102027984) is 2-bromo-5-phenylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-bromo-5-phenylcyclohexene-1-carbaldehyde?
The canonical SMILES for 2-bromo-5-phenylcyclohexene-1-carbaldehyde is O=CC1=C(Br)CCC(c2ccccc2)C1.
What is the InChIKey of 2-bromo-5-phenylcyclohexene-1-carbaldehyde?
The InChIKey is YRZKKOANWYYQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO/c14-13-7-6-11(8-12(13)9-15)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2.
What are the key properties of 2-bromo-5-phenylcyclohexene-1-carbaldehyde?
2-bromo-5-phenylcyclohexene-1-carbaldehyde has a molecular weight of 265.15 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-phenylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 102027984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).