3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile

C13H15NO2 — CID 57006900

IUPAC3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile
SMILESCOCC1(C)Cc2ccc(C#N)cc2CO1
InChIInChI=1S/C13H15NO2/c1-13(9-15-2)6-11-4-3-10(7-14)5-12(11)8-16-13/h3-5H,6,8-9H2,1-2H3
InChIKeyMDZLPNKVNWPUCY-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.04
Rot. Bonds2

About 3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile

3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile (PubChem CID 57006900) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile.

Molecular Properties

Compound Name3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile
PubChem CID57006900
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile
SMILESCOCC1(C)Cc2ccc(C#N)cc2CO1
InChIInChI=1S/C13H15NO2/c1-13(9-15-2)6-11-4-3-10(7-14)5-12(11)8-16-13/h3-5H,6,8-9H2,1-2H3
InChIKeyMDZLPNKVNWPUCY-UHFFFAOYSA-N
XLogP2.04
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile?
The IUPAC name of 3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile (CID 57006900) is 3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile.
What is the SMILES notation for 3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile?
The canonical SMILES for 3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile is COCC1(C)Cc2ccc(C#N)cc2CO1.
What is the InChIKey of 3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile?
The InChIKey is MDZLPNKVNWPUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(9-15-2)6-11-4-3-10(7-14)5-12(11)8-16-13/h3-5H,6,8-9H2,1-2H3.
What are the key properties of 3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile?
3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-3-methyl-1,4-dihydroisochromene-7-carbonitrile is sourced from PubChem (CID 57006900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).