4-chloro-1,3-benzodioxole-5-carbonitrile

C8H4ClNO2 — CID 117278958

IUPAC4-chloro-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1ccc2c(c1Cl)OCO2
InChIInChI=1S/C8H4ClNO2/c9-7-5(3-10)1-2-6-8(7)12-4-11-6/h1-2H,4H2
InChIKeyVPPQJPWWVNQKCS-UHFFFAOYSA-N
MW181.58 g/mol
LogP1.94
Rot. Bonds

About 4-chloro-1,3-benzodioxole-5-carbonitrile

4-chloro-1,3-benzodioxole-5-carbonitrile (PubChem CID 117278958) has the molecular formula C8H4ClNO2 and a molecular weight of 181.58 g/mol. Its IUPAC name is 4-chloro-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-1,3-benzodioxole-5-carbonitrile
PubChem CID117278958
Molecular FormulaC8H4ClNO2
Molecular Weight181.58 g/mol
Exact Mass180.99
IUPAC Name4-chloro-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1ccc2c(c1Cl)OCO2
InChIInChI=1S/C8H4ClNO2/c9-7-5(3-10)1-2-6-8(7)12-4-11-6/h1-2H,4H2
InChIKeyVPPQJPWWVNQKCS-UHFFFAOYSA-N
XLogP1.94
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.58
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 4-chloro-1,3-benzodioxole-5-carbonitrile (CID 117278958) is 4-chloro-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 4-chloro-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 4-chloro-1,3-benzodioxole-5-carbonitrile is N#Cc1ccc2c(c1Cl)OCO2.
What is the InChIKey of 4-chloro-1,3-benzodioxole-5-carbonitrile?
The InChIKey is VPPQJPWWVNQKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO2/c9-7-5(3-10)1-2-6-8(7)12-4-11-6/h1-2H,4H2.
What are the key properties of 4-chloro-1,3-benzodioxole-5-carbonitrile?
4-chloro-1,3-benzodioxole-5-carbonitrile has a molecular weight of 181.58 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 117278958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).