1-chlorocyclohexa-3,5-diene-1,2-diol

C6H7ClO2 — CID 18541953

IUPAC1-chlorocyclohexa-3,5-diene-1,2-diol
SMILESOC1C=CC=CC1(O)Cl
InChIInChI=1S/C6H7ClO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H
InChIKeyXNMWMBDFIURVIN-UHFFFAOYSA-N
MW146.57 g/mol
LogP0.40
Rot. Bonds

About 1-chlorocyclohexa-3,5-diene-1,2-diol

1-chlorocyclohexa-3,5-diene-1,2-diol (PubChem CID 18541953) has the molecular formula C6H7ClO2 and a molecular weight of 146.57 g/mol. Its IUPAC name is 1-chlorocyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name1-chlorocyclohexa-3,5-diene-1,2-diol
PubChem CID18541953
Molecular FormulaC6H7ClO2
Molecular Weight146.57 g/mol
Exact Mass146.01
IUPAC Name1-chlorocyclohexa-3,5-diene-1,2-diol
SMILESOC1C=CC=CC1(O)Cl
InChIInChI=1S/C6H7ClO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H
InChIKeyXNMWMBDFIURVIN-UHFFFAOYSA-N
XLogP0.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.57
LogP ≤ 50.40
H-Bond Donors ≤ 52
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 1-chlorocyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 1-chlorocyclohexa-3,5-diene-1,2-diol (CID 18541953) is 1-chlorocyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 1-chlorocyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 1-chlorocyclohexa-3,5-diene-1,2-diol is OC1C=CC=CC1(O)Cl.
What is the InChIKey of 1-chlorocyclohexa-3,5-diene-1,2-diol?
The InChIKey is XNMWMBDFIURVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H.
What are the key properties of 1-chlorocyclohexa-3,5-diene-1,2-diol?
1-chlorocyclohexa-3,5-diene-1,2-diol has a molecular weight of 146.57 g/mol, XLogP of 0.40, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorocyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 18541953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).