2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile

C16H20N2O2 — CID 70074088

IUPAC2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile
SMILESCCOc1cc2c(cc1OC)C(=CC#N)NCC2(C)C
InChIInChI=1S/C16H20N2O2/c1-5-20-15-9-12-11(8-14(15)19-4)13(6-7-17)18-10-16(12,2)3/h6,8-9,18H,5,10H2,1-4H3
InChIKeyFMQXLNQSTJAQSP-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.84
Rot. Bonds3

About 2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile

2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile (PubChem CID 70074088) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile
PubChem CID70074088
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile
SMILESCCOc1cc2c(cc1OC)C(=CC#N)NCC2(C)C
InChIInChI=1S/C16H20N2O2/c1-5-20-15-9-12-11(8-14(15)19-4)13(6-7-17)18-10-16(12,2)3/h6,8-9,18H,5,10H2,1-4H3
InChIKeyFMQXLNQSTJAQSP-UHFFFAOYSA-N
XLogP2.84
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile?
The IUPAC name of 2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile (CID 70074088) is 2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile.
What is the SMILES notation for 2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile?
The canonical SMILES for 2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile is CCOc1cc2c(cc1OC)C(=CC#N)NCC2(C)C.
What is the InChIKey of 2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile?
The InChIKey is FMQXLNQSTJAQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-20-15-9-12-11(8-14(15)19-4)13(6-7-17)18-10-16(12,2)3/h6,8-9,18H,5,10H2,1-4H3.
What are the key properties of 2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile?
2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-7-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-ylidene)acetonitrile is sourced from PubChem (CID 70074088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).