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

C10H13BrO — CID 11345224

IUPAC(5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
SMILESC=C(CBr)[C@@H]1CC=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/t9-/m1/s1
InChIKeyGYCXMERBRMIIAU-SECBINFHSA-N
MW229.12 g/mol
LogP2.86
Rot. Bonds2

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

(5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 11345224) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is (5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID11345224
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name(5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
SMILESC=C(CBr)[C@@H]1CC=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/t9-/m1/s1
InChIKeyGYCXMERBRMIIAU-SECBINFHSA-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'}

Analyze (5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one
CID 142437984
cobalt;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;nickel
CID 87784204
5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one
CID 147218759
2-hydroxy-2-[2-(4-methyl-5-oxocyclohex-3-en-1-yl)prop-2-enyl]indene-1,3-dione
CID 10470631
5-[(E)-1-aminoprop-1-en-2-yl]-2-methylcyclohex-2-en-1-one
CID 139655338
(5S)-2,5-dimethylcyclohex-2-en-1-one;ethane
CID 142025260
methane;(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;trans-(2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 160936177
azane;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;(NE)-N-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)hydroxylamine;molecular hydrogen
CID 172962853
(5S)-5-[(2R)-1,2-dibromopropan-2-yl]-2-methylcyclohex-2-en-1-one
CID 171803239
2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 67152484
(5S)-5-(1-bromo-2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 15628272
(5R)-2-methyl-5-trimethylsilylcyclohex-2-en-1-one
CID 15277926

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one (CID 11345224) is (5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one is C=C(CBr)[C@@H]1CC=C(C)C(=O)C1.
What is the InChIKey of (5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is GYCXMERBRMIIAU-SECBINFHSA-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/t9-/m1/s1.
What are the key properties of (5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one?
(5R)-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 (5R)-5-(3-bromoprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 11345224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).