7-ethyl-1-methoxyisoquinoline-4-carbonitrile

C13H12N2O — CID 84679115

IUPAC7-ethyl-1-methoxyisoquinoline-4-carbonitrile
SMILESCCc1ccc2c(C#N)cnc(OC)c2c1
InChIInChI=1S/C13H12N2O/c1-3-9-4-5-11-10(7-14)8-15-13(16-2)12(11)6-9/h4-6,8H,3H2,1-2H3
InChIKeyPHZMEBGKQMBYAA-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.68
Rot. Bonds2

About 7-ethyl-1-methoxyisoquinoline-4-carbonitrile

7-ethyl-1-methoxyisoquinoline-4-carbonitrile (PubChem CID 84679115) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 7-ethyl-1-methoxyisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-ethyl-1-methoxyisoquinoline-4-carbonitrile
PubChem CID84679115
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name7-ethyl-1-methoxyisoquinoline-4-carbonitrile
SMILESCCc1ccc2c(C#N)cnc(OC)c2c1
InChIInChI=1S/C13H12N2O/c1-3-9-4-5-11-10(7-14)8-15-13(16-2)12(11)6-9/h4-6,8H,3H2,1-2H3
InChIKeyPHZMEBGKQMBYAA-UHFFFAOYSA-N
XLogP2.68
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-1-methoxyisoquinoline-4-carbonitrile
CID 84710963
6-ethyl-1-methoxyisoquinoline-4-carboxylic acid
CID 84694428
6-ethyl-4-(3-methoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 146055704
2-methoxy-5-propylpyridine-3-carbonitrile
CID 146366204
6-ethyl-4-hydrazinylquinoline-3-carbonitrile
CID 62251966
4-(4-ethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 50768454
2-methoxypyridine-3,5-dicarbonitrile
CID 84650868
6-ethyl-2-(methylamino)quinoline-4-carbonitrile
CID 84621553
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 166951566
4-[(4-ethylphenyl)methylamino]-8-methoxyquinoline-3-carbonitrile
CID 167702626
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
CID 166951840
1-[3-(4-ethylphenyl)piperazin-1-yl]-6,7-dimethoxyisoquinoline-4-carbonitrile
CID 25230318

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-methoxyisoquinoline-4-carbonitrile?
The IUPAC name of 7-ethyl-1-methoxyisoquinoline-4-carbonitrile (CID 84679115) is 7-ethyl-1-methoxyisoquinoline-4-carbonitrile.
What is the SMILES notation for 7-ethyl-1-methoxyisoquinoline-4-carbonitrile?
The canonical SMILES for 7-ethyl-1-methoxyisoquinoline-4-carbonitrile is CCc1ccc2c(C#N)cnc(OC)c2c1.
What is the InChIKey of 7-ethyl-1-methoxyisoquinoline-4-carbonitrile?
The InChIKey is PHZMEBGKQMBYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-3-9-4-5-11-10(7-14)8-15-13(16-2)12(11)6-9/h4-6,8H,3H2,1-2H3.
What are the key properties of 7-ethyl-1-methoxyisoquinoline-4-carbonitrile?
7-ethyl-1-methoxyisoquinoline-4-carbonitrile has a molecular weight of 212.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-methoxyisoquinoline-4-carbonitrile is sourced from PubChem (CID 84679115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).