1,2-dichloro-3-methoxycyclohexa-1,3-diene

C7H8Cl2O — CID 18348798

IUPAC1,2-dichloro-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC(Cl)=C1Cl
InChIInChI=1S/C7H8Cl2O/c1-10-6-4-2-3-5(8)7(6)9/h4H,2-3H2,1H3
InChIKeyULMAWRRGUDDILM-UHFFFAOYSA-N
MW179.05 g/mol
LogP3.00
Rot. Bonds1

About 1,2-dichloro-3-methoxycyclohexa-1,3-diene

1,2-dichloro-3-methoxycyclohexa-1,3-diene (PubChem CID 18348798) has the molecular formula C7H8Cl2O and a molecular weight of 179.05 g/mol. Its IUPAC name is 1,2-dichloro-3-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-dichloro-3-methoxycyclohexa-1,3-diene
PubChem CID18348798
Molecular FormulaC7H8Cl2O
Molecular Weight179.05 g/mol
Exact Mass178.00
IUPAC Name1,2-dichloro-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC(Cl)=C1Cl
InChIInChI=1S/C7H8Cl2O/c1-10-6-4-2-3-5(8)7(6)9/h4H,2-3H2,1H3
InChIKeyULMAWRRGUDDILM-UHFFFAOYSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.05
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-methoxycyclohexa-1,3-diene?
The IUPAC name of 1,2-dichloro-3-methoxycyclohexa-1,3-diene (CID 18348798) is 1,2-dichloro-3-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1,2-dichloro-3-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1,2-dichloro-3-methoxycyclohexa-1,3-diene is COC1=CCCC(Cl)=C1Cl.
What is the InChIKey of 1,2-dichloro-3-methoxycyclohexa-1,3-diene?
The InChIKey is ULMAWRRGUDDILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2O/c1-10-6-4-2-3-5(8)7(6)9/h4H,2-3H2,1H3.
What are the key properties of 1,2-dichloro-3-methoxycyclohexa-1,3-diene?
1,2-dichloro-3-methoxycyclohexa-1,3-diene has a molecular weight of 179.05 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 18348798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).