(2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile

C14H16N2O2 — CID 68616350

IUPAC(2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
SMILESCOc1cc2c(cc1OC)/C(=C/C#N)NC(C)C2
InChIInChI=1S/C14H16N2O2/c1-9-6-10-7-13(17-2)14(18-3)8-11(10)12(16-9)4-5-15/h4,7-9,16H,6H2,1-3H3/b12-4-
InChIKeyBWDLBVVUYWAKTC-QCDXTXTGSA-N
MW244.29 g/mol
LogP2.10
Rot. Bonds2

About (2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile

(2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile (PubChem CID 68616350) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
PubChem CID68616350
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
SMILESCOc1cc2c(cc1OC)/C(=C/C#N)NC(C)C2
InChIInChI=1S/C14H16N2O2/c1-9-6-10-7-13(17-2)14(18-3)8-11(10)12(16-9)4-5-15/h4,7-9,16H,6H2,1-3H3/b12-4-
InChIKeyBWDLBVVUYWAKTC-QCDXTXTGSA-N
XLogP2.10
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetate
CID 68615399
[cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
CID 70089972
2-(6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-1-yl)acetonitrile
CID 90727188
ethane;6-fluoro-5-methoxy-2-methyl-2,3-dihydro-1H-indole
CID 145147315
(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride
CID 67316649
2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile
CID 70074088
5-methoxy-2-methyl-6-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 84694331
2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 19092198
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
2,3-dimethoxy-9,10-dihydrophenanthren-9-amine
CID 70537938
3-ethenyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinoline
CID 102338901
7-bromo-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 170736167

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile (CID 68616350) is (2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile is COc1cc2c(cc1OC)/C(=C/C#N)NC(C)C2.
What is the InChIKey of (2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
The InChIKey is BWDLBVVUYWAKTC-QCDXTXTGSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-6-10-7-13(17-2)14(18-3)8-11(10)12(16-9)4-5-15/h4,7-9,16H,6H2,1-3H3/b12-4-.
What are the key properties of (2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
(2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile has a molecular weight of 244.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(6,7-dimethoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile is sourced from PubChem (CID 68616350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).