2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone

C9H11BrO — CID 123526771

IUPAC2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCC1=CC=C(C(=O)CBr)CC1
InChIInChI=1S/C9H11BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2,4H,3,5-6H2,1H3
InChIKeyAXOWVTUXJNKIPF-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.62
Rot. Bonds2

About 2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone

2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 123526771) has the molecular formula C9H11BrO and a molecular weight of 215.09 g/mol. Its IUPAC name is 2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone
PubChem CID123526771
Molecular FormulaC9H11BrO
Molecular Weight215.09 g/mol
Exact Mass214.00
IUPAC Name2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCC1=CC=C(C(=O)CBr)CC1
InChIInChI=1S/C9H11BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2,4H,3,5-6H2,1H3
InChIKeyAXOWVTUXJNKIPF-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.62
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-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one
CID 143214940
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480
6-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)hepta-1,5-dien-4-one
CID 91751074
1-[(E)-but-2-en-2-yl]-4-methylcyclohexa-1,3-diene
CID 142494440
ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate
CID 145345549
(E)-N-(ethyldiazenyl)-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanimine
CID 145466964
[3-(4-methylbenzoyl)phenyl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone
CID 142829592
methyl 4-(bromomethyl)cyclohexa-1,3-diene-1-carboxylate
CID 143221663
2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone
CID 15657168
1-methyl-4-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene
CID 123323176
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
ethane;methanamine;4-methylcyclohexa-1,3-dien-1-amine
CID 143366498

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone (CID 123526771) is 2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone is CC1=CC=C(C(=O)CBr)CC1.
What is the InChIKey of 2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is AXOWVTUXJNKIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2,4H,3,5-6H2,1H3.
What are the key properties of 2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone?
2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 215.09 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 123526771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).