2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile

C17H16N2O — CID 77105930

IUPAC2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESCOc1ccccc1N1CCc2ccccc2C1C#N
InChIInChI=1S/C17H16N2O/c1-20-17-9-5-4-8-15(17)19-11-10-13-6-2-3-7-14(13)16(19)12-18/h2-9,16H,10-11H2,1H3
InChIKeyIATYEOSXNSDUIJ-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.32
Rot. Bonds2

About 2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile

2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile (PubChem CID 77105930) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
PubChem CID77105930
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESCOc1ccccc1N1CCc2ccccc2C1C#N
InChIInChI=1S/C17H16N2O/c1-20-17-9-5-4-8-15(17)19-11-10-13-6-2-3-7-14(13)16(19)12-18/h2-9,16H,10-11H2,1H3
InChIKeyIATYEOSXNSDUIJ-UHFFFAOYSA-N
XLogP3.32
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7039088
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
[2-(2-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545248
(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 736117
2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 56833326
11,12-dimethoxy-5-methyl-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-6-one
CID 155805893
2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175531941
2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile
CID 118491048
(1S,2R)-2-(2-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 10848491

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile (CID 77105930) is 2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile is COc1ccccc1N1CCc2ccccc2C1C#N.
What is the InChIKey of 2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The InChIKey is IATYEOSXNSDUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-20-17-9-5-4-8-15(17)19-11-10-13-6-2-3-7-14(13)16(19)12-18/h2-9,16H,10-11H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 77105930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).