[5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene

C13H13Br — CID 175695774

IUPAC[5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene
SMILESBrCC1=CC=CC(c2ccccc2)C1
InChIInChI=1S/C13H13Br/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-8,13H,9-10H2
InChIKeyCCZZYDBBNVNMOH-UHFFFAOYSA-N
MW249.15 g/mol
LogP4.05
Rot. Bonds2

About [5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene

[5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene (PubChem CID 175695774) has the molecular formula C13H13Br and a molecular weight of 249.15 g/mol. Its IUPAC name is [5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene.

Molecular Properties

Compound Name[5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene
PubChem CID175695774
Molecular FormulaC13H13Br
Molecular Weight249.15 g/mol
Exact Mass248.02
IUPAC Name[5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene
SMILESBrCC1=CC=CC(c2ccccc2)C1
InChIInChI=1S/C13H13Br/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-8,13H,9-10H2
InChIKeyCCZZYDBBNVNMOH-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene
CID 175695808
(5-propan-2-ylcyclohexa-2,4-dien-1-yl)benzene
CID 175695810
1,2-dichloro-5-phenylcyclohexa-1,3-diene
CID 175741102
(3S,4R)-3,4-dimethyl-7-phenylcycloheptene
CID 161261867
2-[3-(5-chlorocyclohexa-2,4-dien-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129071044
[3-(bromomethyl)cyclohexyl]benzene
CID 174846127
benzene;cyclopropylbenzene
CID 144638417
(4R)-2-butyl-4-phenylcyclopent-2-en-1-one
CID 11608201
(2S,5S)-2-(2-hydroxyethyl)-5-phenylcyclohex-3-en-1-ol
CID 134980819
2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
CID 87557465
7-iodo-9,9-dimethyl-2-phenyl-1,2,8,8a-tetrahydrofluorene
CID 70994385
cyclopenta-2,4-dien-1-ylbenzene
CID 10917557

Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene?
The IUPAC name of [5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene (CID 175695774) is [5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene.
What is the SMILES notation for [5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene?
The canonical SMILES for [5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene is BrCC1=CC=CC(c2ccccc2)C1.
What is the InChIKey of [5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene?
The InChIKey is CCZZYDBBNVNMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-8,13H,9-10H2.
What are the key properties of [5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene?
[5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene has a molecular weight of 249.15 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethyl)cyclohexa-2,4-dien-1-yl]benzene is sourced from PubChem (CID 175695774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).