[2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene

C14H15ClO — CID 173155574

IUPAC[2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene
SMILESClCC1=C(OCc2ccccc2)CCC=C1
InChIInChI=1S/C14H15ClO/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-4,6-8H,5,9-11H2
InChIKeyBHFDEXUQPUAREB-UHFFFAOYSA-N
MW234.73 g/mol
LogP4.05
Rot. Bonds4

About [2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene

[2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene (PubChem CID 173155574) has the molecular formula C14H15ClO and a molecular weight of 234.73 g/mol. Its IUPAC name is [2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene.

Molecular Properties

Compound Name[2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene
PubChem CID173155574
Molecular FormulaC14H15ClO
Molecular Weight234.73 g/mol
Exact Mass234.08
IUPAC Name[2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene
SMILESClCC1=C(OCc2ccccc2)CCC=C1
InChIInChI=1S/C14H15ClO/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-4,6-8H,5,9-11H2
InChIKeyBHFDEXUQPUAREB-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene?
The IUPAC name of [2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene (CID 173155574) is [2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene.
What is the SMILES notation for [2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene?
The canonical SMILES for [2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene is ClCC1=C(OCc2ccccc2)CCC=C1.
What is the InChIKey of [2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene?
The InChIKey is BHFDEXUQPUAREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-4,6-8H,5,9-11H2.
What are the key properties of [2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene?
[2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene has a molecular weight of 234.73 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene is sourced from PubChem (CID 173155574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).