3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile

C12H14N4O — CID 65362283

IUPAC3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CN1CCCNCC1=O
InChIInChI=1S/C12H14N4O/c13-7-11-10(3-1-5-15-11)9-16-6-2-4-14-8-12(16)17/h1,3,5,14H,2,4,6,8-9H2
InChIKeyHOPMYTATKZSSQG-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.28
Rot. Bonds2

About 3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile

3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile (PubChem CID 65362283) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
PubChem CID65362283
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CN1CCCNCC1=O
InChIInChI=1S/C12H14N4O/c13-7-11-10(3-1-5-15-11)9-16-6-2-4-14-8-12(16)17/h1,3,5,14H,2,4,6,8-9H2
InChIKeyHOPMYTATKZSSQG-UHFFFAOYSA-N
XLogP0.28
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 65284430
1-(quinolin-6-ylmethyl)-1,4-diazepan-2-one
CID 65362005
1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one
CID 117016152
3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 66073552
3-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 113421128
3-[(2,2-dimethylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 65462403
3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile
CID 82755125
1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one
CID 113471437
1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65361855
3-[(3-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 65448111
1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 105407900
1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 62893250

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile (CID 65362283) is 3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1CN1CCCNCC1=O.
What is the InChIKey of 3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is HOPMYTATKZSSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-7-11-10(3-1-5-15-11)9-16-6-2-4-14-8-12(16)17/h1,3,5,14H,2,4,6,8-9H2.
What are the key properties of 3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile?
3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 230.27 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 65362283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).