2-(chloromethyl)-3-methoxycyclohexa-1,3-diene

C8H11ClO — CID 142283424

IUPAC2-(chloromethyl)-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC=C1CCl
InChIInChI=1S/C8H11ClO/c1-10-8-5-3-2-4-7(8)6-9/h4-5H,2-3,6H2,1H3
InChIKeyZLEPYPBKUYVFQT-UHFFFAOYSA-N
MW158.63 g/mol
LogP2.48
Rot. Bonds2

About 2-(chloromethyl)-3-methoxycyclohexa-1,3-diene

2-(chloromethyl)-3-methoxycyclohexa-1,3-diene (PubChem CID 142283424) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(chloromethyl)-3-methoxycyclohexa-1,3-diene
PubChem CID142283424
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name2-(chloromethyl)-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC=C1CCl
InChIInChI=1S/C8H11ClO/c1-10-8-5-3-2-4-7(8)6-9/h4-5H,2-3,6H2,1H3
InChIKeyZLEPYPBKUYVFQT-UHFFFAOYSA-N
XLogP2.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.48
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)-3-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-(chloromethyl)-3-methoxycyclohexa-1,3-diene (CID 142283424) is 2-(chloromethyl)-3-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-(chloromethyl)-3-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-(chloromethyl)-3-methoxycyclohexa-1,3-diene is COC1=CCCC=C1CCl.
What is the InChIKey of 2-(chloromethyl)-3-methoxycyclohexa-1,3-diene?
The InChIKey is ZLEPYPBKUYVFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c1-10-8-5-3-2-4-7(8)6-9/h4-5H,2-3,6H2,1H3.
What are the key properties of 2-(chloromethyl)-3-methoxycyclohexa-1,3-diene?
2-(chloromethyl)-3-methoxycyclohexa-1,3-diene has a molecular weight of 158.63 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 142283424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).