2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile

C12H14N2 — CID 149442885

IUPAC2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile
SMILESC=C/C=C(/C)[C@@H]1CC=CC(CC#N)=N1
InChIInChI=1S/C12H14N2/c1-3-5-10(2)12-7-4-6-11(14-12)8-9-13/h3-6,12H,1,7-8H2,2H3/b10-5-/t12-/m0/s1
InChIKeyYWCIBPCDTNJSQR-JSJZCHLLSA-N
MW186.26 g/mol
LogP2.80
Rot. Bonds3

About 2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile

2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile (PubChem CID 149442885) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile
PubChem CID149442885
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile
SMILESC=C/C=C(/C)[C@@H]1CC=CC(CC#N)=N1
InChIInChI=1S/C12H14N2/c1-3-5-10(2)12-7-4-6-11(14-12)8-9-13/h3-6,12H,1,7-8H2,2H3/b10-5-/t12-/m0/s1
InChIKeyYWCIBPCDTNJSQR-JSJZCHLLSA-N
XLogP2.80
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Cyclohexa-2,4-dien-1-ylideneamino)propanenitrile
CID 22077447
8-methyl-2H-quinoline-8-carbonitrile
CID 69112819
2-(2H-indol-2-yl)acetonitrile
CID 70520484
3-[(Dimethylamino)methylene]-pyridineacetonitrile
CID 86586428
1-N,2-N,3-trimethylcyclohexa-3,5-diene-1,2-diimine
CID 89378852
4H-cyclohepta[b]pyridine-3-carbonitrile
CID 90043265
N-but-3-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine
CID 123727099
2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile
CID 123782891
3-ethylidene-2-methyl-6-prop-1-enyl-2H-pyridine
CID 123826236
6-Ethyl-2,5-dihydropyridine-3-carbonitrile
CID 123995203
6-[(2E)-penta-2,4-dien-2-yl]-4,5-dihydropyrimidine-4-carbonitrile
CID 130243377
6-methylidene-N-propan-2-ylcyclohexa-2,4-dien-1-imine
CID 131974208

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile?
The IUPAC name of 2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile (CID 149442885) is 2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile is C=C/C=C(/C)[C@@H]1CC=CC(CC#N)=N1.
What is the InChIKey of 2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile?
The InChIKey is YWCIBPCDTNJSQR-JSJZCHLLSA-N. The full InChI is InChI=1S/C12H14N2/c1-3-5-10(2)12-7-4-6-11(14-12)8-9-13/h3-6,12H,1,7-8H2,2H3/b10-5-/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile?
2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(2Z)-penta-2,4-dien-2-yl]-2,3-dihydropyridin-6-yl]acetonitrile is sourced from PubChem (CID 149442885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).