(2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile

C19H18N2O2 — CID 11278183

IUPAC(2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile
SMILESCOc1cc2c(cc1OC)/C(=C(\C#N)c1ccccc1)NCC2
InChIInChI=1S/C19H18N2O2/c1-22-17-10-14-8-9-21-19(15(14)11-18(17)23-2)16(12-20)13-6-4-3-5-7-13/h3-7,10-11,21H,8-9H2,1-2H3/b19-16-
InChIKeyKFFLNZXBBUYJQL-MNDPQUGUSA-N
MW306.37 g/mol
LogP3.24
Rot. Bonds3

About (2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile

(2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile (PubChem CID 11278183) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile.

Molecular Properties

Compound Name(2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile
PubChem CID11278183
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile
SMILESCOc1cc2c(cc1OC)/C(=C(\C#N)c1ccccc1)NCC2
InChIInChI=1S/C19H18N2O2/c1-22-17-10-14-8-9-21-19(15(14)11-18(17)23-2)16(12-20)13-6-4-3-5-7-13/h3-7,10-11,21H,8-9H2,1-2H3/b19-16-
InChIKeyKFFLNZXBBUYJQL-MNDPQUGUSA-N
XLogP3.24
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline
CID 5377790
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone
CID 4909470
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 4965723
(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 736117
(13E)-10,11-dimethoxy-13-trimethylsilyl-7,8-dihydro-6H-benzo[e][2]benzazecin-5-one
CID 10948938
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
CID 4903331
6,7,14,15-tetramethoxytetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene
CID 172869288
2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride
CID 67859277
4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile
CID 102032102
(2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one
CID 10692103
(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
CID 5468133

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile?
The IUPAC name of (2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile (CID 11278183) is (2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile.
What is the SMILES notation for (2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile?
The canonical SMILES for (2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile is COc1cc2c(cc1OC)/C(=C(\C#N)c1ccccc1)NCC2.
What is the InChIKey of (2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile?
The InChIKey is KFFLNZXBBUYJQL-MNDPQUGUSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-22-17-10-14-8-9-21-19(15(14)11-18(17)23-2)16(12-20)13-6-4-3-5-7-13/h3-7,10-11,21H,8-9H2,1-2H3/b19-16-.
What are the key properties of (2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile?
(2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile has a molecular weight of 306.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile is sourced from PubChem (CID 11278183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).