1-acetylazepane-4-carbonitrile

C9H14N2O — CID 143511927

IUPAC1-acetylazepane-4-carbonitrile
SMILESCC(=O)N1CCCC(C#N)CC1
InChIInChI=1S/C9H14N2O/c1-8(12)11-5-2-3-9(7-10)4-6-11/h9H,2-6H2,1H3
InChIKeyBBTKXDWXFPAACN-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.16
Rot. Bonds

About 1-acetylazepane-4-carbonitrile

1-acetylazepane-4-carbonitrile (PubChem CID 143511927) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-acetylazepane-4-carbonitrile.

Molecular Properties

Compound Name1-acetylazepane-4-carbonitrile
PubChem CID143511927
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-acetylazepane-4-carbonitrile
SMILESCC(=O)N1CCCC(C#N)CC1
InChIInChI=1S/C9H14N2O/c1-8(12)11-5-2-3-9(7-10)4-6-11/h9H,2-6H2,1H3
InChIKeyBBTKXDWXFPAACN-UHFFFAOYSA-N
XLogP1.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-acetylpiperidine-3-carbonitrile;ethane
CID 145255147
1-(2,2-dimethylpropanoyl)piperidine-4-carbonitrile
CID 39239237
4-cyano-N-methylpiperidine-1-carboxamide
CID 78942309
1-butanoylpiperidine-4-carbonitrile
CID 39237347
1-[(2R)-2-chloropropanoyl]piperidine-4-carbonitrile
CID 129322323
propan-2-yl (3R)-3-cyanopiperidine-1-carboxylate
CID 130806171
1-(azetidin-1-yl)ethanone
CID 14061673
(3S)-3-cyanopyrrolidine-1-carboxylic acid
CID 69136165
1-(cyclooctanecarbonyl)piperidine-3-carbonitrile
CID 65018910
1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
CID 62897348
1-(2-acetylbenzoyl)piperidine-4-carbonitrile
CID 91781325
1-hexanoylpiperidine-4-carbonitrile
CID 49062755

Frequently Asked Questions

What is the IUPAC name of 1-acetylazepane-4-carbonitrile?
The IUPAC name of 1-acetylazepane-4-carbonitrile (CID 143511927) is 1-acetylazepane-4-carbonitrile.
What is the SMILES notation for 1-acetylazepane-4-carbonitrile?
The canonical SMILES for 1-acetylazepane-4-carbonitrile is CC(=O)N1CCCC(C#N)CC1.
What is the InChIKey of 1-acetylazepane-4-carbonitrile?
The InChIKey is BBTKXDWXFPAACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-8(12)11-5-2-3-9(7-10)4-6-11/h9H,2-6H2,1H3.
What are the key properties of 1-acetylazepane-4-carbonitrile?
1-acetylazepane-4-carbonitrile has a molecular weight of 166.22 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylazepane-4-carbonitrile is sourced from PubChem (CID 143511927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).