1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile

C18H15NO2 — CID 65016806

IUPAC1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc3c(c2)OCO3)CC(c2ccccc2)C1
InChIInChI=1S/C18H15NO2/c19-11-18(9-14(10-18)13-4-2-1-3-5-13)15-6-7-16-17(8-15)21-12-20-16/h1-8,14H,9-10,12H2
InChIKeyFXIDALJHEDFLST-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.75
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile

1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile (PubChem CID 65016806) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile
PubChem CID65016806
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc3c(c2)OCO3)CC(c2ccccc2)C1
InChIInChI=1S/C18H15NO2/c19-11-18(9-14(10-18)13-4-2-1-3-5-13)15-6-7-16-17(8-15)21-12-20-16/h1-8,14H,9-10,12H2
InChIKeyFXIDALJHEDFLST-UHFFFAOYSA-N
XLogP3.75
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile
CID 65017106
2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile
CID 159018024
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile
CID 64906048
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 124747486
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
2-[1-(1,3-benzodioxol-5-yl)cyclobutyl]acetonitrile
CID 54471078
(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98113270
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid
CID 124747866
benzene;1,3-benzodioxole
CID 158998325
1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile
CID 2996986
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 7357206

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile (CID 65016806) is 1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile is N#CC1(c2ccc3c(c2)OCO3)CC(c2ccccc2)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile?
The InChIKey is FXIDALJHEDFLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c19-11-18(9-14(10-18)13-4-2-1-3-5-13)15-6-7-16-17(8-15)21-12-20-16/h1-8,14H,9-10,12H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile?
1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile has a molecular weight of 277.32 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65016806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).