(3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol

C8H10Cl2O — CID 88976467

IUPAC(3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol
SMILESCC1(Cl)C=C(CO)C=CC1Cl
InChIInChI=1S/C8H10Cl2O/c1-8(10)4-6(5-11)2-3-7(8)9/h2-4,7,11H,5H2,1H3
InChIKeyIWBDLPUJMNUBKS-UHFFFAOYSA-N
MW193.07 g/mol
LogP2.08
Rot. Bonds1

About (3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol

(3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol (PubChem CID 88976467) has the molecular formula C8H10Cl2O and a molecular weight of 193.07 g/mol. Its IUPAC name is (3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol.

Molecular Properties

Compound Name(3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol
PubChem CID88976467
Molecular FormulaC8H10Cl2O
Molecular Weight193.07 g/mol
Exact Mass192.01
IUPAC Name(3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol
SMILESCC1(Cl)C=C(CO)C=CC1Cl
InChIInChI=1S/C8H10Cl2O/c1-8(10)4-6(5-11)2-3-7(8)9/h2-4,7,11H,5H2,1H3
InChIKeyIWBDLPUJMNUBKS-UHFFFAOYSA-N
XLogP2.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.07
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol?
The IUPAC name of (3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol (CID 88976467) is (3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol.
What is the SMILES notation for (3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol?
The canonical SMILES for (3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol is CC1(Cl)C=C(CO)C=CC1Cl.
What is the InChIKey of (3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol?
The InChIKey is IWBDLPUJMNUBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2O/c1-8(10)4-6(5-11)2-3-7(8)9/h2-4,7,11H,5H2,1H3.
What are the key properties of (3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol?
(3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol has a molecular weight of 193.07 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichloro-3-methylcyclohexa-1,5-dien-1-yl)methanol is sourced from PubChem (CID 88976467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).