5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one

C10H13BrO — CID 12598735

IUPAC5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
SMILESC=C(CBr)C1CC=C(C)C(=O)C1
InChIInChI=1S/C10H13BrO/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3,9H,2,4-6H2,1H3
InChIKeyGYCXMERBRMIIAU-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.86
Rot. Bonds2

About 5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one

5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 12598735) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID12598735
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
SMILESC=C(CBr)C1CC=C(C)C(=O)C1
InChIInChI=1S/C10H13BrO/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3,9H,2,4-6H2,1H3
InChIKeyGYCXMERBRMIIAU-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one (CID 12598735) is 5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one is C=C(CBr)C1CC=C(C)C(=O)C1.
What is the InChIKey of 5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is GYCXMERBRMIIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3,9H,2,4-6H2,1H3.
What are the key properties of 5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 229.12 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 12598735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).