1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane

C15H28N2O — CID 177000428

IUPAC1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane
SMILESCC.CC.N#CC1CN(C(=O)C2CCCCC2)C1
InChIInChI=1S/C11H16N2O.2C2H6/c12-6-9-7-13(8-9)11(14)10-4-2-1-3-5-10;2*1-2/h9-10H,1-5,7-8H2;2*1-2H3
InChIKeyYCMLEWOMRKNZCY-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.60
Rot. Bonds1

About 1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane

1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane (PubChem CID 177000428) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane.

Molecular Properties

Compound Name1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane
PubChem CID177000428
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane
SMILESCC.CC.N#CC1CN(C(=O)C2CCCCC2)C1
InChIInChI=1S/C11H16N2O.2C2H6/c12-6-9-7-13(8-9)11(14)10-4-2-1-3-5-10;2*1-2/h9-10H,1-5,7-8H2;2*1-2H3
InChIKeyYCMLEWOMRKNZCY-UHFFFAOYSA-N
XLogP3.60
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclohexanecarbonyl)azetidine-3-carbonitrile
CID 174175540
1-(cyclooctanecarbonyl)piperidine-3-carbonitrile
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1-[(1S)-cyclohex-3-ene-1-carbonyl]azetidine-3-carbonitrile
CID 124891898
cyclohexyl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185224
cyclohexyl-(2,6-dimethylmorpholin-4-yl)methanone
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aziridin-1-yl(cyclohexyl)methanone
CID 2309619
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
4-(cycloheptanecarbonyl)morpholine-2-carbonitrile
CID 78945818
(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-cyclohexylmethanone
CID 69121814
cyclopentyl-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 71999144
1-acetylpiperidine-3-carbonitrile;ethane
CID 145255147

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane?
The IUPAC name of 1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane (CID 177000428) is 1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane.
What is the SMILES notation for 1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane?
The canonical SMILES for 1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane is CC.CC.N#CC1CN(C(=O)C2CCCCC2)C1.
What is the InChIKey of 1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane?
The InChIKey is YCMLEWOMRKNZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O.2C2H6/c12-6-9-7-13(8-9)11(14)10-4-2-1-3-5-10;2*1-2/h9-10H,1-5,7-8H2;2*1-2H3.
What are the key properties of 1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane?
1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane has a molecular weight of 252.40 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane is sourced from PubChem (CID 177000428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).