2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile

C12H12N2O — CID 121001173

IUPAC2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile
SMILESCOCN1C=Cc2ccccc2C1C#N
InChIInChI=1S/C12H12N2O/c1-15-9-14-7-6-10-4-2-3-5-11(10)12(14)8-13/h2-7,12H,9H2,1H3
InChIKeyNVKKEIJPHURVKW-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.14
Rot. Bonds2

About 2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile

2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile (PubChem CID 121001173) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile
PubChem CID121001173
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile
SMILESCOCN1C=Cc2ccccc2C1C#N
InChIInChI=1S/C12H12N2O/c1-15-9-14-7-6-10-4-2-3-5-11(10)12(14)8-13/h2-7,12H,9H2,1H3
InChIKeyNVKKEIJPHURVKW-UHFFFAOYSA-N
XLogP2.14
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile (CID 121001173) is 2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile is COCN1C=Cc2ccccc2C1C#N.
What is the InChIKey of 2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile?
The InChIKey is NVKKEIJPHURVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-15-9-14-7-6-10-4-2-3-5-11(10)12(14)8-13/h2-7,12H,9H2,1H3.
What are the key properties of 2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile?
2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile has a molecular weight of 200.24 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 121001173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).