(3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol

C7H8Cl2O — CID 121339425

IUPAC(3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol
SMILESOCC1=CC(Cl)CC=C1Cl
InChIInChI=1S/C7H8Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h2-3,6,10H,1,4H2
InChIKeyLHLZZSSYQPHGSU-UHFFFAOYSA-N
MW179.05 g/mol
LogP2.04
Rot. Bonds1

About (3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol

(3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol (PubChem CID 121339425) has the molecular formula C7H8Cl2O and a molecular weight of 179.05 g/mol. Its IUPAC name is (3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol.

Molecular Properties

Compound Name(3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol
PubChem CID121339425
Molecular FormulaC7H8Cl2O
Molecular Weight179.05 g/mol
Exact Mass178.00
IUPAC Name(3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol
SMILESOCC1=CC(Cl)CC=C1Cl
InChIInChI=1S/C7H8Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h2-3,6,10H,1,4H2
InChIKeyLHLZZSSYQPHGSU-UHFFFAOYSA-N
XLogP2.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.05
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol?
The IUPAC name of (3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol (CID 121339425) is (3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol.
What is the SMILES notation for (3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol?
The canonical SMILES for (3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol is OCC1=CC(Cl)CC=C1Cl.
What is the InChIKey of (3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol?
The InChIKey is LHLZZSSYQPHGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h2-3,6,10H,1,4H2.
What are the key properties of (3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol?
(3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol has a molecular weight of 179.05 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichlorocyclohexa-1,5-dien-1-yl)methanol is sourced from PubChem (CID 121339425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).