3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile

C13H10N2O2 — CID 71776155

IUPAC3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile
SMILESCc1o/c(=N\CC=O)c2ccccc2c1C#N
InChIInChI=1S/C13H10N2O2/c1-9-12(8-14)10-4-2-3-5-11(10)13(17-9)15-6-7-16/h2-5,7H,6H2,1H3/b15-13-
InChIKeyLPCGVSNOLMNWFX-SQFISAMPSA-N
MW226.23 g/mol
LogP1.71
Rot. Bonds2

About 3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile

3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile (PubChem CID 71776155) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile
PubChem CID71776155
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Name3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile
SMILESCc1o/c(=N\CC=O)c2ccccc2c1C#N
InChIInChI=1S/C13H10N2O2/c1-9-12(8-14)10-4-2-3-5-11(10)13(17-9)15-6-7-16/h2-5,7H,6H2,1H3/b15-13-
InChIKeyLPCGVSNOLMNWFX-SQFISAMPSA-N
XLogP1.71
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile?
The IUPAC name of 3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile (CID 71776155) is 3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile?
The canonical SMILES for 3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile is Cc1o/c(=N\CC=O)c2ccccc2c1C#N.
What is the InChIKey of 3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile?
The InChIKey is LPCGVSNOLMNWFX-SQFISAMPSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-9-12(8-14)10-4-2-3-5-11(10)13(17-9)15-6-7-16/h2-5,7H,6H2,1H3/b15-13-.
What are the key properties of 3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile?
3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile has a molecular weight of 226.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-oxoethylimino)isochromene-4-carbonitrile is sourced from PubChem (CID 71776155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).