1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone

C10H13BrO — CID 130445398

IUPAC1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=C(CBr)CC1C
InChIInChI=1S/C10H13BrO/c1-7-5-9(6-11)3-4-10(7)8(2)12/h3-4,7H,5-6H2,1-2H3
InChIKeyKMVDZZNINOMQQI-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.86
Rot. Bonds2

About 1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone

1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 130445398) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone
PubChem CID130445398
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=C(CBr)CC1C
InChIInChI=1S/C10H13BrO/c1-7-5-9(6-11)3-4-10(7)8(2)12/h3-4,7H,5-6H2,1-2H3
InChIKeyKMVDZZNINOMQQI-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'}

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Related Compounds

1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane
CID 144788850
5-acetyl-4-methyl-3,4-dihydro-1H-pyridin-2-one
CID 2751318
4-(bromomethyl)-2-fluoro-2,3-dihydropyridine
CID 146222852
(3aS,6aR)-3-acetyl-3a,4,6,6a-tetrahydropentalene-1,5-dione
CID 131020230
methyl 4-(bromomethyl)cyclohexa-1,3-diene-1-carboxylate
CID 143221663
6-methyl-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 24858674
2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-N-methoxyacetamide
CID 143665533
N-[(4,6-dimethylcyclohexa-1,3-dien-1-yl)methyl]acetamide
CID 163550783
1-[4-[(4-acetyl-6-methylcyclohexa-1,3-dien-1-yl)-methylamino]-5-methylcyclohexa-1,3-dien-1-yl]ethanone
CID 139438563
3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 154986965
1-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)ethanone
CID 57231171
2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid
CID 146439704

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone (CID 130445398) is 1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone is CC(=O)C1=CC=C(CBr)CC1C.
What is the InChIKey of 1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is KMVDZZNINOMQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-7-5-9(6-11)3-4-10(7)8(2)12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone?
1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone 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 1-[4-(bromomethyl)-6-methylcyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 130445398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).