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

C8H11ClO2 — CID 21139749

IUPAC5-chloro-2,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CCC(Cl)(OC)C=C1
InChIInChI=1S/C8H11ClO2/c1-10-7-3-5-8(9,11-2)6-4-7/h3-5H,6H2,1-2H3
InChIKeyGZQSOPOBJBLFLC-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.06
Rot. Bonds2

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

5-chloro-2,5-dimethoxycyclohexa-1,3-diene (PubChem CID 21139749) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 5-chloro-2,5-dimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-2,5-dimethoxycyclohexa-1,3-diene
PubChem CID21139749
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name5-chloro-2,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CCC(Cl)(OC)C=C1
InChIInChI=1S/C8H11ClO2/c1-10-7-3-5-8(9,11-2)6-4-7/h3-5H,6H2,1-2H3
InChIKeyGZQSOPOBJBLFLC-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

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 5-chloro-2,5-dimethoxycyclohexa-1,3-diene?
The IUPAC name of 5-chloro-2,5-dimethoxycyclohexa-1,3-diene (CID 21139749) is 5-chloro-2,5-dimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-2,5-dimethoxycyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-2,5-dimethoxycyclohexa-1,3-diene is COC1=CCC(Cl)(OC)C=C1.
What is the InChIKey of 5-chloro-2,5-dimethoxycyclohexa-1,3-diene?
The InChIKey is GZQSOPOBJBLFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-10-7-3-5-8(9,11-2)6-4-7/h3-5H,6H2,1-2H3.
What are the key properties of 5-chloro-2,5-dimethoxycyclohexa-1,3-diene?
5-chloro-2,5-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 5-chloro-2,5-dimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 21139749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).