1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile

C16H14N2 — CID 76901069

IUPAC1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile
SMILESN#CN1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C16H14N2/c17-12-18-11-10-13-6-4-5-9-15(13)16(18)14-7-2-1-3-8-14/h1-9,16H,10-11H2
InChIKeyRXWJCPBIJNPLIS-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.12
Rot. Bonds1

About 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile

1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile (PubChem CID 76901069) has the molecular formula C16H14N2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile.

Molecular Properties

Compound Name1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile
PubChem CID76901069
Molecular FormulaC16H14N2
Molecular Weight234.30 g/mol
Exact Mass234.12
IUPAC Name1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile
SMILESN#CN1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C16H14N2/c17-12-18-11-10-13-6-4-5-9-15(13)16(18)14-7-2-1-3-8-14/h1-9,16H,10-11H2
InChIKeyRXWJCPBIJNPLIS-UHFFFAOYSA-N
XLogP3.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
(5S,13bR)-5-phenyl-5,8,9,13b-tetrahydroisoquinolino[1,2-a]isoquinolin-6-one
CID 170913650
4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile
CID 162399821
(1S)-N,1-diphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391620
2-methyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 23568852
2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 119135408
2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
CID 166299763
(1R)-1-phenyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 92953927
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile?
The IUPAC name of 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile (CID 76901069) is 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile.
What is the SMILES notation for 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile?
The canonical SMILES for 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile is N#CN1CCc2ccccc2C1c1ccccc1.
What is the InChIKey of 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile?
The InChIKey is RXWJCPBIJNPLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2/c17-12-18-11-10-13-6-4-5-9-15(13)16(18)14-7-2-1-3-8-14/h1-9,16H,10-11H2.
What are the key properties of 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile?
1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile is sourced from PubChem (CID 76901069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).