2-fluoro-1,3-benzodioxole-5-carbonitrile

C8H4FNO2 — CID 150465599

IUPAC2-fluoro-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)OC(F)O2
InChIInChI=1S/C8H4FNO2/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3,8H
InChIKeyHQRVFSGRCLZMAI-UHFFFAOYSA-N
MW165.12 g/mol
LogP1.58
Rot. Bonds

About 2-fluoro-1,3-benzodioxole-5-carbonitrile

2-fluoro-1,3-benzodioxole-5-carbonitrile (PubChem CID 150465599) has the molecular formula C8H4FNO2 and a molecular weight of 165.12 g/mol. Its IUPAC name is 2-fluoro-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name2-fluoro-1,3-benzodioxole-5-carbonitrile
PubChem CID150465599
Molecular FormulaC8H4FNO2
Molecular Weight165.12 g/mol
Exact Mass165.02
IUPAC Name2-fluoro-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)OC(F)O2
InChIInChI=1S/C8H4FNO2/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3,8H
InChIKeyHQRVFSGRCLZMAI-UHFFFAOYSA-N
XLogP1.58
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7,8-dimethyldibenzo-p-dioxin-2-carbonitrile
CID 101091913
benzo[b][1]benzoxepine-3,8-dicarbonitrile
CID 13158315
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
2-fluoro-1,3-benzodioxole-5-carboxylic acid
CID 141403033
azane;benzene-1,4-dicarbonitrile
CID 174336566
10-ethylphenoxazine-3,7-dicarbonitrile
CID 102137564
7,8-diphenyldibenzo-p-dioxin-2-carbonitrile
CID 101091915
3-methyl-2,3-dihydro-1-benzofuran-6-carbonitrile
CID 102491716
(2R,4R)-4-hydroxy-2-methyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 131085984
3-phenyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 500476
1,3-benzoxathiole-5-carbonitrile
CID 117276190
1-hydroxy-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 154531997

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 2-fluoro-1,3-benzodioxole-5-carbonitrile (CID 150465599) is 2-fluoro-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 2-fluoro-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 2-fluoro-1,3-benzodioxole-5-carbonitrile is N#Cc1ccc2c(c1)OC(F)O2.
What is the InChIKey of 2-fluoro-1,3-benzodioxole-5-carbonitrile?
The InChIKey is HQRVFSGRCLZMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNO2/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3,8H.
What are the key properties of 2-fluoro-1,3-benzodioxole-5-carbonitrile?
2-fluoro-1,3-benzodioxole-5-carbonitrile has a molecular weight of 165.12 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 150465599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).