3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile

C15H19N3O — CID 65284430

IUPAC3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile
SMILESCC1(C)CCC(=O)N(Cc2cccnc2C#N)CC1
InChIInChI=1S/C15H19N3O/c1-15(2)6-5-14(19)18(9-7-15)11-12-4-3-8-17-13(12)10-16/h3-4,8H,5-7,9,11H2,1-2H3
InChIKeyBGWPPVHSELSNEA-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.49
Rot. Bonds2

About 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile

3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile (PubChem CID 65284430) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile
PubChem CID65284430
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile
SMILESCC1(C)CCC(=O)N(Cc2cccnc2C#N)CC1
InChIInChI=1S/C15H19N3O/c1-15(2)6-5-14(19)18(9-7-15)11-12-4-3-8-17-13(12)10-16/h3-4,8H,5-7,9,11H2,1-2H3
InChIKeyBGWPPVHSELSNEA-UHFFFAOYSA-N
XLogP2.49
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile (CID 65284430) is 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile is CC1(C)CCC(=O)N(Cc2cccnc2C#N)CC1.
What is the InChIKey of 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is BGWPPVHSELSNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-15(2)6-5-14(19)18(9-7-15)11-12-4-3-8-17-13(12)10-16/h3-4,8H,5-7,9,11H2,1-2H3.
What are the key properties of 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile?
3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 65284430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).