2-chloro-3,5-dimethoxycyclohexa-1,3-diene

C8H11ClO2 — CID 89073754

IUPAC2-chloro-3,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CC(OC)CC=C1Cl
InChIInChI=1S/C8H11ClO2/c1-10-6-3-4-7(9)8(5-6)11-2/h4-6H,3H2,1-2H3
InChIKeyLNEMCMIXWCCEIT-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.06
Rot. Bonds2

About 2-chloro-3,5-dimethoxycyclohexa-1,3-diene

2-chloro-3,5-dimethoxycyclohexa-1,3-diene (PubChem CID 89073754) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-chloro-3,5-dimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-3,5-dimethoxycyclohexa-1,3-diene
PubChem CID89073754
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name2-chloro-3,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CC(OC)CC=C1Cl
InChIInChI=1S/C8H11ClO2/c1-10-6-3-4-7(9)8(5-6)11-2/h4-6H,3H2,1-2H3
InChIKeyLNEMCMIXWCCEIT-UHFFFAOYSA-N
XLogP2.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-dimethoxycyclohexa-1,3-diene?
The IUPAC name of 2-chloro-3,5-dimethoxycyclohexa-1,3-diene (CID 89073754) is 2-chloro-3,5-dimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-3,5-dimethoxycyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-3,5-dimethoxycyclohexa-1,3-diene is COC1=CC(OC)CC=C1Cl.
What is the InChIKey of 2-chloro-3,5-dimethoxycyclohexa-1,3-diene?
The InChIKey is LNEMCMIXWCCEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-10-6-3-4-7(9)8(5-6)11-2/h4-6H,3H2,1-2H3.
What are the key properties of 2-chloro-3,5-dimethoxycyclohexa-1,3-diene?
2-chloro-3,5-dimethoxycyclohexa-1,3-diene has a molecular weight of 174.63 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 89073754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).