3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile

C12H9F2NO3 — CID 116998310

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H9F2NO3/c1-11(2,6-15)10(16)7-3-4-8-9(5-7)18-12(13,14)17-8/h3-5H,1-2H3
InChIKeyIZRUAMKWBJBGOQ-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.74
Rot. Bonds2

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 116998310) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
PubChem CID116998310
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H9F2NO3/c1-11(2,6-15)10(16)7-3-4-8-9(5-7)18-12(13,14)17-8/h3-5H,1-2H3
InChIKeyIZRUAMKWBJBGOQ-UHFFFAOYSA-N
XLogP2.74
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 116998331
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 10002671
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 116998293
5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane
CID 158592290
2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one
CID 116998327
N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 155669377
3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919316
3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919326
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile (CID 116998310) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile is CC(C)(C#N)C(=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is IZRUAMKWBJBGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/c1-11(2,6-15)10(16)7-3-4-8-9(5-7)18-12(13,14)17-8/h3-5H,1-2H3.
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 253.20 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 116998310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).