2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile

C13H14N2 — CID 56833326

IUPAC2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESC=CCN1CCc2ccccc2C1C#N
InChIInChI=1S/C13H14N2/c1-2-8-15-9-7-11-5-3-4-6-12(11)13(15)10-14/h2-6,13H,1,7-9H2
InChIKeyBOYGWFKJPYFHML-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.30
Rot. Bonds2

About 2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile

2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile (PubChem CID 56833326) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
PubChem CID56833326
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESC=CCN1CCc2ccccc2C1C#N
InChIInChI=1S/C13H14N2/c1-2-8-15-9-7-11-5-3-4-6-12(11)13(15)10-14/h2-6,13H,1,7-9H2
InChIKeyBOYGWFKJPYFHML-UHFFFAOYSA-N
XLogP2.30
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 56588985
2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 46933099
(1S)-2-(2-iodophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 139081239
2-(2-bromophenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105531
(1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline
CID 162401061
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7039088
2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105930
2-[4-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105727
2-[3-(difluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 77105726
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 14091111
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590
(4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 67942351

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile (CID 56833326) is 2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile is C=CCN1CCc2ccccc2C1C#N.
What is the InChIKey of 2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The InChIKey is BOYGWFKJPYFHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-2-8-15-9-7-11-5-3-4-6-12(11)13(15)10-14/h2-6,13H,1,7-9H2.
What are the key properties of 2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile has a molecular weight of 198.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 56833326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).