(2S)-1-acetylazepane-2-carbonitrile

C9H14N2O — CID 125042026

IUPAC(2S)-1-acetylazepane-2-carbonitrile
SMILESCC(=O)N1CCCCC[C@H]1C#N
InChIInChI=1S/C9H14N2O/c1-8(12)11-6-4-2-3-5-9(11)7-10/h9H,2-6H2,1H3/t9-/m0/s1
InChIKeyRVFRKECJUAIWIZ-VIFPVBQESA-N
MW166.22 g/mol
LogP1.30
Rot. Bonds

About (2S)-1-acetylazepane-2-carbonitrile

(2S)-1-acetylazepane-2-carbonitrile (PubChem CID 125042026) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (2S)-1-acetylazepane-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-acetylazepane-2-carbonitrile
PubChem CID125042026
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(2S)-1-acetylazepane-2-carbonitrile
SMILESCC(=O)N1CCCCC[C@H]1C#N
InChIInChI=1S/C9H14N2O/c1-8(12)11-6-4-2-3-5-9(11)7-10/h9H,2-6H2,1H3/t9-/m0/s1
InChIKeyRVFRKECJUAIWIZ-VIFPVBQESA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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ethane;1-(2-methylazepan-1-yl)ethanone
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1-(2,4,5-trimethyloxolane-3-carbonyl)piperidine-2-carbonitrile
CID 65156614
2-cyano-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67189818
1-[2-[3-(dimethylamino)prop-1-ynyl]piperidin-1-yl]ethanone
CID 14761798
1-(2-hydroxypiperidin-1-yl)ethanone
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1-(2-aminoacetyl)piperidine-2-carbonitrile;butan-1-amine
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(2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile
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(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetylazepane-2-carbonitrile?
The IUPAC name of (2S)-1-acetylazepane-2-carbonitrile (CID 125042026) is (2S)-1-acetylazepane-2-carbonitrile.
What is the SMILES notation for (2S)-1-acetylazepane-2-carbonitrile?
The canonical SMILES for (2S)-1-acetylazepane-2-carbonitrile is CC(=O)N1CCCCC[C@H]1C#N.
What is the InChIKey of (2S)-1-acetylazepane-2-carbonitrile?
The InChIKey is RVFRKECJUAIWIZ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14N2O/c1-8(12)11-6-4-2-3-5-9(11)7-10/h9H,2-6H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-acetylazepane-2-carbonitrile?
(2S)-1-acetylazepane-2-carbonitrile has a molecular weight of 166.22 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetylazepane-2-carbonitrile is sourced from PubChem (CID 125042026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).