3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile

C19H16N2O2 — CID 166130003

IUPAC3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile
SMILESC=CC(=O)N1CCc2ccc(Oc3cccc(C#N)c3)cc2C1
InChIInChI=1S/C19H16N2O2/c1-2-19(22)21-9-8-15-6-7-18(11-16(15)13-21)23-17-5-3-4-14(10-17)12-20/h2-7,10-11H,1,8-9,13H2
InChIKeyBQMCGLZGMPPRPL-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.42
Rot. Bonds3

About 3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile

3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile (PubChem CID 166130003) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile
PubChem CID166130003
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile
SMILESC=CC(=O)N1CCc2ccc(Oc3cccc(C#N)c3)cc2C1
InChIInChI=1S/C19H16N2O2/c1-2-19(22)21-9-8-15-6-7-18(11-16(15)13-21)23-17-5-3-4-14(10-17)12-20/h2-7,10-11H,1,8-9,13H2
InChIKeyBQMCGLZGMPPRPL-UHFFFAOYSA-N
XLogP3.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130047
1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130078
1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 110726073
1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130060
1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 166129997
2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644273
1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 172889249
1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129994
1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130110
1-[6-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096966
1-[7-[(4,6-dimethoxypyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 172888807

Frequently Asked Questions

What is the IUPAC name of 3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile?
The IUPAC name of 3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile (CID 166130003) is 3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile.
What is the SMILES notation for 3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile?
The canonical SMILES for 3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile is C=CC(=O)N1CCc2ccc(Oc3cccc(C#N)c3)cc2C1.
What is the InChIKey of 3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile?
The InChIKey is BQMCGLZGMPPRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-2-19(22)21-9-8-15-6-7-18(11-16(15)13-21)23-17-5-3-4-14(10-17)12-20/h2-7,10-11H,1,8-9,13H2.
What are the key properties of 3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile?
3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile is sourced from PubChem (CID 166130003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).