3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile

C14H16N2O3 — CID 77080803

IUPAC3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile
SMILESCc1cc(=O)cc(C(=O)N2CCCC(C)(C#N)C2)o1
InChIInChI=1S/C14H16N2O3/c1-10-6-11(17)7-12(19-10)13(18)16-5-3-4-14(2,8-15)9-16/h6-7H,3-5,9H2,1-2H3
InChIKeyHKIGMUQMJKJZDY-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.71
Rot. Bonds1

About 3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile

3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile (PubChem CID 77080803) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile
PubChem CID77080803
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile
SMILESCc1cc(=O)cc(C(=O)N2CCCC(C)(C#N)C2)o1
InChIInChI=1S/C14H16N2O3/c1-10-6-11(17)7-12(19-10)13(18)16-5-3-4-14(2,8-15)9-16/h6-7H,3-5,9H2,1-2H3
InChIKeyHKIGMUQMJKJZDY-UHFFFAOYSA-N
XLogP1.71
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile?
The IUPAC name of 3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile (CID 77080803) is 3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile.
What is the SMILES notation for 3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile?
The canonical SMILES for 3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile is Cc1cc(=O)cc(C(=O)N2CCCC(C)(C#N)C2)o1.
What is the InChIKey of 3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile?
The InChIKey is HKIGMUQMJKJZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-6-11(17)7-12(19-10)13(18)16-5-3-4-14(2,8-15)9-16/h6-7H,3-5,9H2,1-2H3.
What are the key properties of 3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile?
3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile has a molecular weight of 260.29 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-3-carbonitrile is sourced from PubChem (CID 77080803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).