4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile

C19H14N2O3 — CID 12680238

IUPAC4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESN#CC1C(=O)NC(c2ccccc2)=CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N2O3/c20-10-15-14(13-6-7-17-18(8-13)24-11-23-17)9-16(21-19(15)22)12-4-2-1-3-5-12/h1-9,14-15H,11H2,(H,21,22)
InChIKeyZHWDZGLSBGFLSU-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.81
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile

4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile (PubChem CID 12680238) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile
PubChem CID12680238
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESN#CC1C(=O)NC(c2ccccc2)=CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N2O3/c20-10-15-14(13-6-7-17-18(8-13)24-11-23-17)9-16(21-19(15)22)12-4-2-1-3-5-12/h1-9,14-15H,11H2,(H,21,22)
InChIKeyZHWDZGLSBGFLSU-UHFFFAOYSA-N
XLogP2.81
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 7357206
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
CID 121199404
6-(4-bromophenyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 23851364
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
CID 124747486
3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile
CID 66748443
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 110282089
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(1S,2R,3S)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-cyanocyclopropane-1-carboxylic acid
CID 124747866
2-amino-4-(1,3-benzodioxol-5-yl)-1,4-dihydroimidazol-5-one
CID 82996970
(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1315593
(6S,9S)-9-(1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093069

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile (CID 12680238) is 4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile is N#CC1C(=O)NC(c2ccccc2)=CC1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile?
The InChIKey is ZHWDZGLSBGFLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c20-10-15-14(13-6-7-17-18(8-13)24-11-23-17)9-16(21-19(15)22)12-4-2-1-3-5-12/h1-9,14-15H,11H2,(H,21,22).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile has a molecular weight of 318.33 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 12680238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).