2-(chloromethyl)-5-methoxycyclohexa-1,3-diene

C8H11ClO — CID 138527855

IUPAC2-(chloromethyl)-5-methoxycyclohexa-1,3-diene
SMILESCOC1C=CC(CCl)=CC1
InChIInChI=1S/C8H11ClO/c1-10-8-4-2-7(6-9)3-5-8/h2-4,8H,5-6H2,1H3
InChIKeyJVYIQEOMSISBMZ-UHFFFAOYSA-N
MW158.63 g/mol
LogP2.13
Rot. Bonds2

About 2-(chloromethyl)-5-methoxycyclohexa-1,3-diene

2-(chloromethyl)-5-methoxycyclohexa-1,3-diene (PubChem CID 138527855) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(chloromethyl)-5-methoxycyclohexa-1,3-diene
PubChem CID138527855
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name2-(chloromethyl)-5-methoxycyclohexa-1,3-diene
SMILESCOC1C=CC(CCl)=CC1
InChIInChI=1S/C8H11ClO/c1-10-8-4-2-7(6-9)3-5-8/h2-4,8H,5-6H2,1H3
InChIKeyJVYIQEOMSISBMZ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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)-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-(chloromethyl)-5-methoxycyclohexa-1,3-diene (CID 138527855) is 2-(chloromethyl)-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-(chloromethyl)-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-(chloromethyl)-5-methoxycyclohexa-1,3-diene is COC1C=CC(CCl)=CC1.
What is the InChIKey of 2-(chloromethyl)-5-methoxycyclohexa-1,3-diene?
The InChIKey is JVYIQEOMSISBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c1-10-8-4-2-7(6-9)3-5-8/h2-4,8H,5-6H2,1H3.
What are the key properties of 2-(chloromethyl)-5-methoxycyclohexa-1,3-diene?
2-(chloromethyl)-5-methoxycyclohexa-1,3-diene has a molecular weight of 158.63 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 138527855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).