3-methyl-1H-isochromene-4-carbonitrile

C11H9NO — CID 15497317

IUPAC3-methyl-1H-isochromene-4-carbonitrile
SMILESCC1=C(C#N)c2ccccc2CO1
InChIInChI=1S/C11H9NO/c1-8-11(6-12)10-5-3-2-4-9(10)7-13-8/h2-5H,7H2,1H3
InChIKeyLXIHCHRABYERES-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.47
Rot. Bonds

About 3-methyl-1H-isochromene-4-carbonitrile

3-methyl-1H-isochromene-4-carbonitrile (PubChem CID 15497317) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-methyl-1H-isochromene-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1H-isochromene-4-carbonitrile
PubChem CID15497317
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name3-methyl-1H-isochromene-4-carbonitrile
SMILESCC1=C(C#N)c2ccccc2CO1
InChIInChI=1S/C11H9NO/c1-8-11(6-12)10-5-3-2-4-9(10)7-13-8/h2-5H,7H2,1H3
InChIKeyLXIHCHRABYERES-UHFFFAOYSA-N
XLogP2.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-isochromene-4-carbonitrile?
The IUPAC name of 3-methyl-1H-isochromene-4-carbonitrile (CID 15497317) is 3-methyl-1H-isochromene-4-carbonitrile.
What is the SMILES notation for 3-methyl-1H-isochromene-4-carbonitrile?
The canonical SMILES for 3-methyl-1H-isochromene-4-carbonitrile is CC1=C(C#N)c2ccccc2CO1.
What is the InChIKey of 3-methyl-1H-isochromene-4-carbonitrile?
The InChIKey is LXIHCHRABYERES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-8-11(6-12)10-5-3-2-4-9(10)7-13-8/h2-5H,7H2,1H3.
What are the key properties of 3-methyl-1H-isochromene-4-carbonitrile?
3-methyl-1H-isochromene-4-carbonitrile has a molecular weight of 171.20 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-isochromene-4-carbonitrile is sourced from PubChem (CID 15497317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).