2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile

C17H16N2O — CID 118491048

IUPAC2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile
SMILESCOc1ccc(CN2Cc3ccccc3C2C#N)cc1
InChIInChI=1S/C17H16N2O/c1-20-15-8-6-13(7-9-15)11-19-12-14-4-2-3-5-16(14)17(19)10-18/h2-9,17H,11-12H2,1H3
InChIKeyFEDSGBKCGQPCIJ-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.28
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile

2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile (PubChem CID 118491048) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile
PubChem CID118491048
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile
SMILESCOc1ccc(CN2Cc3ccccc3C2C#N)cc1
InChIInChI=1S/C17H16N2O/c1-20-15-8-6-13(7-9-15)11-19-12-14-4-2-3-5-16(14)17(19)10-18/h2-9,17H,11-12H2,1H3
InChIKeyFEDSGBKCGQPCIJ-UHFFFAOYSA-N
XLogP3.28
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 101010637
1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole
CID 22744972
(1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline
CID 102483415
[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate
CID 11458975
(2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine
CID 101363840
2-[3-(4-methoxyphenyl)propyl]-4-methyl-3,4-dihydro-1H-isoquinoline
CID 110457325
12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 156565462
1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile
CID 13082328
2-(4-methoxyphenyl)-1-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750590
2-[3-(4-methoxyphenyl)propyl]-3-methyl-3,4-dihydro-1H-isoquinoline
CID 110457305
(7S)-7-ethyl-12-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-benzo[c]acridine
CID 134959439
1-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole
CID 65447093

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile (CID 118491048) is 2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile is COc1ccc(CN2Cc3ccccc3C2C#N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile?
The InChIKey is FEDSGBKCGQPCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-20-15-8-6-13(7-9-15)11-19-12-14-4-2-3-5-16(14)17(19)10-18/h2-9,17H,11-12H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile?
2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile is sourced from PubChem (CID 118491048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).