3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile

C11H9NO — CID 19042303

IUPAC3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile
SMILESCC1CC(=O)c2cccc(C#N)c21
InChIInChI=1S/C11H9NO/c1-7-5-10(13)9-4-2-3-8(6-12)11(7)9/h2-4,7H,5H2,1H3
InChIKeyMPJOZHAVOQLQEJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.25
Rot. Bonds

About 3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile

3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile (PubChem CID 19042303) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile
PubChem CID19042303
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile
SMILESCC1CC(=O)c2cccc(C#N)c21
InChIInChI=1S/C11H9NO/c1-7-5-10(13)9-4-2-3-8(6-12)11(7)9/h2-4,7H,5H2,1H3
InChIKeyMPJOZHAVOQLQEJ-UHFFFAOYSA-N
XLogP2.25
TPSA40.86 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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile?
The IUPAC name of 3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile (CID 19042303) is 3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile?
The canonical SMILES for 3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile is CC1CC(=O)c2cccc(C#N)c21.
What is the InChIKey of 3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile?
The InChIKey is MPJOZHAVOQLQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-7-5-10(13)9-4-2-3-8(6-12)11(7)9/h2-4,7H,5H2,1H3.
What are the key properties of 3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile?
3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile has a molecular weight of 171.20 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile is sourced from PubChem (CID 19042303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).