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

C8H10Cl2O2 — CID 70538986

IUPAC2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CC(Cl)(OC)CC=C1Cl
InChIInChI=1S/C8H10Cl2O2/c1-11-7-5-8(10,12-2)4-3-6(7)9/h3,5H,4H2,1-2H3
InChIKeyMTHXZMOPBNHKFZ-UHFFFAOYSA-N
MW209.07 g/mol
LogP2.62
Rot. Bonds2

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

2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene (PubChem CID 70538986) has the molecular formula C8H10Cl2O2 and a molecular weight of 209.07 g/mol. Its IUPAC name is 2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene
PubChem CID70538986
Molecular FormulaC8H10Cl2O2
Molecular Weight209.07 g/mol
Exact Mass208.01
IUPAC Name2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CC(Cl)(OC)CC=C1Cl
InChIInChI=1S/C8H10Cl2O2/c1-11-7-5-8(10,12-2)4-3-6(7)9/h3,5H,4H2,1-2H3
InChIKeyMTHXZMOPBNHKFZ-UHFFFAOYSA-N
XLogP2.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.07
LogP ≤ 52.62
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 2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene?
The IUPAC name of 2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene (CID 70538986) is 2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene?
The canonical SMILES for 2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene is COC1=CC(Cl)(OC)CC=C1Cl.
What is the InChIKey of 2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene?
The InChIKey is MTHXZMOPBNHKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2O2/c1-11-7-5-8(10,12-2)4-3-6(7)9/h3,5H,4H2,1-2H3.
What are the key properties of 2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene?
2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene has a molecular weight of 209.07 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,5-dimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 70538986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).