(2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol

C7H8Cl2O2 — CID 66837039

IUPAC(2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol
SMILESOCOC1=C(Cl)C(Cl)=CCC1
InChIInChI=1S/C7H8Cl2O2/c8-5-2-1-3-6(7(5)9)11-4-10/h2,10H,1,3-4H2
InChIKeyKBEHOJOKBJIBFT-UHFFFAOYSA-N
MW195.04 g/mol
LogP2.32
Rot. Bonds2

About (2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol

(2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol (PubChem CID 66837039) has the molecular formula C7H8Cl2O2 and a molecular weight of 195.04 g/mol. Its IUPAC name is (2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol.

Molecular Properties

Compound Name(2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol
PubChem CID66837039
Molecular FormulaC7H8Cl2O2
Molecular Weight195.04 g/mol
Exact Mass193.99
IUPAC Name(2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol
SMILESOCOC1=C(Cl)C(Cl)=CCC1
InChIInChI=1S/C7H8Cl2O2/c8-5-2-1-3-6(7(5)9)11-4-10/h2,10H,1,3-4H2
InChIKeyKBEHOJOKBJIBFT-UHFFFAOYSA-N
XLogP2.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.04
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol?
The IUPAC name of (2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol (CID 66837039) is (2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol.
What is the SMILES notation for (2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol?
The canonical SMILES for (2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol is OCOC1=C(Cl)C(Cl)=CCC1.
What is the InChIKey of (2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol?
The InChIKey is KBEHOJOKBJIBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2O2/c8-5-2-1-3-6(7(5)9)11-4-10/h2,10H,1,3-4H2.
What are the key properties of (2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol?
(2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol has a molecular weight of 195.04 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorocyclohexa-1,3-dien-1-yl)oxymethanol is sourced from PubChem (CID 66837039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).