3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile

C9H10N2O — CID 138579394

IUPAC3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile
SMILESCC(=O)C1C=C(C#N)C=NC1C
InChIInChI=1S/C9H10N2O/c1-6-9(7(2)12)3-8(4-10)5-11-6/h3,5-6,9H,1-2H3
InChIKeyYTCYLDDOMUSCMG-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.11
Rot. Bonds1

About 3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile

3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile (PubChem CID 138579394) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile
PubChem CID138579394
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile
SMILESCC(=O)C1C=C(C#N)C=NC1C
InChIInChI=1S/C9H10N2O/c1-6-9(7(2)12)3-8(4-10)5-11-6/h3,5-6,9H,1-2H3
InChIKeyYTCYLDDOMUSCMG-UHFFFAOYSA-N
XLogP1.11
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile (CID 138579394) is 3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile is CC(=O)C1C=C(C#N)C=NC1C.
What is the InChIKey of 3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile?
The InChIKey is YTCYLDDOMUSCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-6-9(7(2)12)3-8(4-10)5-11-6/h3,5-6,9H,1-2H3.
What are the key properties of 3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile?
3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile has a molecular weight of 162.19 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methyl-2,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 138579394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).