1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C12H8F2N2O3 — CID 80599421

IUPAC1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C12H8F2N2O3/c13-12(14)18-8-2-1-7(5-9(8)19-12)16-10(17)11(6-15)3-4-11/h1-2,5H,3-4H2,(H,16,17)
InChIKeyVLNNJXIJVWGYNI-UHFFFAOYSA-N
MW266.20 g/mol
LogP2.25
Rot. Bonds2

About 1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 80599421) has the molecular formula C12H8F2N2O3 and a molecular weight of 266.20 g/mol. Its IUPAC name is 1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID80599421
Molecular FormulaC12H8F2N2O3
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C12H8F2N2O3/c13-12(14)18-8-2-1-7(5-9(8)19-12)16-10(17)11(6-15)3-4-11/h1-2,5H,3-4H2,(H,16,17)
InChIKeyVLNNJXIJVWGYNI-UHFFFAOYSA-N
XLogP2.25
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 51224356
1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide
CID 37352833
N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
CID 61459502
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80593276
1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide
CID 80593446
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119943991
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 80599311
1-cyano-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 80599319
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide
CID 130203555

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 80599421) is 1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is N#CC1(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is VLNNJXIJVWGYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3/c13-12(14)18-8-2-1-7(5-9(8)19-12)16-10(17)11(6-15)3-4-11/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 266.20 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80599421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).