6-chloro-3H-1,2-benzodioxole

C7H5ClO2 — CID 87998289

IUPAC6-chloro-3H-1,2-benzodioxole
SMILESClc1ccc2c(c1)OOC2
InChIInChI=1S/C7H5ClO2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-3H,4H2
InChIKeyWCWMIQSJWKAPAN-UHFFFAOYSA-N
MW156.57 g/mol
LogP2.16
Rot. Bonds

About 6-chloro-3H-1,2-benzodioxole

6-chloro-3H-1,2-benzodioxole (PubChem CID 87998289) has the molecular formula C7H5ClO2 and a molecular weight of 156.57 g/mol. Its IUPAC name is 6-chloro-3H-1,2-benzodioxole.

Molecular Properties

Compound Name6-chloro-3H-1,2-benzodioxole
PubChem CID87998289
Molecular FormulaC7H5ClO2
Molecular Weight156.57 g/mol
Exact Mass156.00
IUPAC Name6-chloro-3H-1,2-benzodioxole
SMILESClc1ccc2c(c1)OOC2
InChIInChI=1S/C7H5ClO2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-3H,4H2
InChIKeyWCWMIQSJWKAPAN-UHFFFAOYSA-N
XLogP2.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.57
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3H-1,2-benzodioxole?
The IUPAC name of 6-chloro-3H-1,2-benzodioxole (CID 87998289) is 6-chloro-3H-1,2-benzodioxole.
What is the SMILES notation for 6-chloro-3H-1,2-benzodioxole?
The canonical SMILES for 6-chloro-3H-1,2-benzodioxole is Clc1ccc2c(c1)OOC2.
What is the InChIKey of 6-chloro-3H-1,2-benzodioxole?
The InChIKey is WCWMIQSJWKAPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-3H,4H2.
What are the key properties of 6-chloro-3H-1,2-benzodioxole?
6-chloro-3H-1,2-benzodioxole has a molecular weight of 156.57 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3H-1,2-benzodioxole is sourced from PubChem (CID 87998289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).