[cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene

C13H13I — CID 89349773

IUPAC[cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene
SMILESIC(c1ccccc1)C1C=CC=CC1
InChIInChI=1S/C13H13I/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-9,12-13H,10H2
InChIKeyFHGHMQHHKBNAKP-UHFFFAOYSA-N
MW296.15 g/mol
LogP4.30
Rot. Bonds2

About [cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene

[cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene (PubChem CID 89349773) has the molecular formula C13H13I and a molecular weight of 296.15 g/mol. Its IUPAC name is [cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene.

Molecular Properties

Compound Name[cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene
PubChem CID89349773
Molecular FormulaC13H13I
Molecular Weight296.15 g/mol
Exact Mass296.01
IUPAC Name[cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene
SMILESIC(c1ccccc1)C1C=CC=CC1
InChIInChI=1S/C13H13I/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-9,12-13H,10H2
InChIKeyFHGHMQHHKBNAKP-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-2-phenylacetonitrile
CID 67965946
2-amino-1-cyclohexa-2,4-dien-1-yl-2-phenylethanol
CID 146244066
(1-cyclohexa-2,4-dien-1-yl-2-methoxybutyl)benzene
CID 123292616
[cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate
CID 143471413
tert-butyl-[(R)-[(1S)-cyclohexa-2,4-dien-1-yl]-phenylmethoxy]-diphenylsilane
CID 23631659
(5R)-5-propan-2-ylcyclohexa-1,3-diene
CID 134896176
1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene
CID 123508936
(R)-[(1S)-cyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanol
CID 16680302
(R)-[(1S)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methanol
CID 102082183
cyclohexa-2,4-dien-1-yl(diphenyl)phosphane
CID 4298218
N-cyclohexa-2,4-dien-1-yl-N-methylaniline
CID 15822281
methyl (2R)-2-cyclohexa-2,4-dien-1-yl-2-thiophen-3-ylacetate
CID 101187511

Frequently Asked Questions

What is the IUPAC name of [cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene?
The IUPAC name of [cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene (CID 89349773) is [cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene.
What is the SMILES notation for [cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene?
The canonical SMILES for [cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene is IC(c1ccccc1)C1C=CC=CC1.
What is the InChIKey of [cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene?
The InChIKey is FHGHMQHHKBNAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-9,12-13H,10H2.
What are the key properties of [cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene?
[cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene has a molecular weight of 296.15 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene is sourced from PubChem (CID 89349773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).