5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride

C8H8BrClO — CID 123339926

IUPAC5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESCC1CC=C(C(=O)Cl)C=C1Br
InChIInChI=1S/C8H8BrClO/c1-5-2-3-6(8(10)11)4-7(5)9/h3-5H,2H2,1H3
InChIKeyQVMOOXREAIDECU-UHFFFAOYSA-N
MW235.51 g/mol
LogP3.00
Rot. Bonds1

About 5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride

5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride (PubChem CID 123339926) has the molecular formula C8H8BrClO and a molecular weight of 235.51 g/mol. Its IUPAC name is 5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride.

Molecular Properties

Compound Name5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride
PubChem CID123339926
Molecular FormulaC8H8BrClO
Molecular Weight235.51 g/mol
Exact Mass233.94
IUPAC Name5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride
SMILESCC1CC=C(C(=O)Cl)C=C1Br
InChIInChI=1S/C8H8BrClO/c1-5-2-3-6(8(10)11)4-7(5)9/h3-5H,2H2,1H3
InChIKeyQVMOOXREAIDECU-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 139471592
[(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid
CID 89383473
3-bromo-6-methylcyclohex-3-en-1-one
CID 175967122
cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride
CID 146590526
1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane
CID 156650875
4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride
CID 163747982
(6S)-1,6-dimethyl-3-nitrosocyclohexa-1,3-diene
CID 163581000
4-chloro-1,6-dimethylcyclohexene
CID 143462672
2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
CID 117048084
1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone
CID 142069628
N'-[(3-bromo-6-methylcyclohexa-1,3-dien-1-yl)-hydroxymethyl]cyclohexene-1-carbohydrazide
CID 163980601
(4S)-4-methylcyclobuten-1-amine
CID 164996658

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride?
The IUPAC name of 5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride (CID 123339926) is 5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride.
What is the SMILES notation for 5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride?
The canonical SMILES for 5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride is CC1CC=C(C(=O)Cl)C=C1Br.
What is the InChIKey of 5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride?
The InChIKey is QVMOOXREAIDECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO/c1-5-2-3-6(8(10)11)4-7(5)9/h3-5H,2H2,1H3.
What are the key properties of 5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride?
5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride has a molecular weight of 235.51 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride is sourced from PubChem (CID 123339926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).