1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile

C12H9NO3 — CID 116920811

IUPAC1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C12H9NO3/c13-6-12(3-4-12)11(14)8-1-2-9-10(5-8)16-7-15-9/h1-2,5H,3-4,7H2
InChIKeyMAORTGCTLSPNEO-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.90
Rot. Bonds2

About 1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile

1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile (PubChem CID 116920811) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile
PubChem CID116920811
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C12H9NO3/c13-6-12(3-4-12)11(14)8-1-2-9-10(5-8)16-7-15-9/h1-2,5H,3-4,7H2
InChIKeyMAORTGCTLSPNEO-UHFFFAOYSA-N
XLogP1.90
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
CID 61459502
CID 59303845
CID 59303845
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide
CID 130203555
1-(4-fluoro-3-methylbenzoyl)cyclopropane-1-carbonitrile
CID 116920794
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012958
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
N-(5-cyano-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 62354122
4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
CID 5378026

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile (CID 116920811) is 1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile is N#CC1(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile?
The InChIKey is MAORTGCTLSPNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c13-6-12(3-4-12)11(14)8-1-2-9-10(5-8)16-7-15-9/h1-2,5H,3-4,7H2.
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile?
1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile has a molecular weight of 215.21 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 116920811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).