1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione

C13H16N2O2 — CID 101170127

IUPAC1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCCCC1)c1ccccn1
InChIInChI=1S/C13H16N2O2/c16-12(11-7-3-4-8-14-11)13(17)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyHZCPLKSIXMHHRD-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.67
Rot. Bonds2

About 1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione

1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione (PubChem CID 101170127) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione
PubChem CID101170127
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCCCC1)c1ccccn1
InChIInChI=1S/C13H16N2O2/c16-12(11-7-3-4-8-14-11)13(17)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyHZCPLKSIXMHHRD-UHFFFAOYSA-N
XLogP1.67
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
N'-(piperidine-1-carbonyl)pyridine-2-carbohydrazide
CID 141057389
2-ethyl-1-piperidin-1-yl-3-pyridin-2-ylpropane-1,3-dione
CID 102370657
1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione
CID 101170129
pyrrolidin-1-yl pyridine-2-carboxylate
CID 118695121
N-pyrrolidin-1-ylpyridine-2-carboxamide
CID 19710906
2-azaspiro[5.5]undecan-2-yl(pyridin-2-yl)methanone
CID 127305942
gadolinium;pyridine-2-carboxylic acid
CID 175231422
1-(2-bromophenyl)-2-piperidin-1-ylethane-1,2-dione
CID 101445164
hafnium;pyridine-2-carboxylic acid
CID 175130925
CID 175246691
CID 175246691
pyridine-2-carboxylic acid;tungsten
CID 88770661

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione?
The IUPAC name of 1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione (CID 101170127) is 1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione.
What is the SMILES notation for 1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione?
The canonical SMILES for 1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione is O=C(C(=O)N1CCCCCC1)c1ccccn1.
What is the InChIKey of 1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione?
The InChIKey is HZCPLKSIXMHHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-12(11-7-3-4-8-14-11)13(17)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10H2.
What are the key properties of 1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione?
1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione has a molecular weight of 232.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione is sourced from PubChem (CID 101170127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).