2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile

C11H6ClF2NO2 — CID 153410836

IUPAC2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
SMILESN#CC1CC1(Cl)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H6ClF2NO2/c12-10(4-7(10)5-15)6-1-2-8-9(3-6)17-11(13,14)16-8/h1-3,7H,4H2
InChIKeyQYRVCXIBJGQWEM-UHFFFAOYSA-N
MW257.62 g/mol
LogP2.99
Rot. Bonds1

About 2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile

2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile (PubChem CID 153410836) has the molecular formula C11H6ClF2NO2 and a molecular weight of 257.62 g/mol. Its IUPAC name is 2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
PubChem CID153410836
Molecular FormulaC11H6ClF2NO2
Molecular Weight257.62 g/mol
Exact Mass257.01
IUPAC Name2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
SMILESN#CC1CC1(Cl)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H6ClF2NO2/c12-10(4-7(10)5-15)6-1-2-8-9(3-6)17-11(13,14)16-8/h1-3,7H,4H2
InChIKeyQYRVCXIBJGQWEM-UHFFFAOYSA-N
XLogP2.99
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.62
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 59188176
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopentan-1-amine
CID 117354591
[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]methanol
CID 116989014
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 69117095
3-(2,2-difluoro-1,3-benzodioxol-5-yl)azetidin-3-amine;hydrochloride
CID 166607927
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,3,3-tetramethylcyclopropane-1-carbonyl chloride
CID 134452715
8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171962992
2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 158133647
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-iodoethanone
CID 88899532
2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole
CID 91066523
2,2-difluoro-1,3-benzodioxol-5-ol
CID 67356342
6-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2-carbonitrile
CID 150452768

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile?
The IUPAC name of 2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile (CID 153410836) is 2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile?
The canonical SMILES for 2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile is N#CC1CC1(Cl)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile?
The InChIKey is QYRVCXIBJGQWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF2NO2/c12-10(4-7(10)5-15)6-1-2-8-9(3-6)17-11(13,14)16-8/h1-3,7H,4H2.
What are the key properties of 2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile?
2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile has a molecular weight of 257.62 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 153410836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).