2-(2-ethylazepane-1-carbonyl)pentanenitrile

C14H24N2O — CID 104689799

IUPAC2-(2-ethylazepane-1-carbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)N1CCCCCC1CC
InChIInChI=1S/C14H24N2O/c1-3-8-12(11-15)14(17)16-10-7-5-6-9-13(16)4-2/h12-13H,3-10H2,1-2H3
InChIKeyTUBDCSXIRCSTCD-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.11
Rot. Bonds4

About 2-(2-ethylazepane-1-carbonyl)pentanenitrile

2-(2-ethylazepane-1-carbonyl)pentanenitrile (PubChem CID 104689799) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-(2-ethylazepane-1-carbonyl)pentanenitrile.

Molecular Properties

Compound Name2-(2-ethylazepane-1-carbonyl)pentanenitrile
PubChem CID104689799
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name2-(2-ethylazepane-1-carbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)N1CCCCCC1CC
InChIInChI=1S/C14H24N2O/c1-3-8-12(11-15)14(17)16-10-7-5-6-9-13(16)4-2/h12-13H,3-10H2,1-2H3
InChIKeyTUBDCSXIRCSTCD-UHFFFAOYSA-N
XLogP3.11
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile
CID 104689801
(2R)-1-[(2R)-2-ethylpiperidin-1-yl]-2-methylpentan-1-one
CID 875586
2-amino-1-(2-ethylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 119261722
2-(cyclooctanecarbonyl)pentanenitrile
CID 79405801
cyclohexyl-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 798108
2-amino-1-(2-ethylazepan-1-yl)butan-1-one
CID 115734570
1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107034891
1-(2-ethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119793413
(2R)-2-amino-1-(2-ethylazepan-1-yl)-3-methylbutan-1-one
CID 104689769
3-(ethylamino)-1-(2-ethylazepan-1-yl)-2-methylpropan-1-one
CID 104689693
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107022382

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylazepane-1-carbonyl)pentanenitrile?
The IUPAC name of 2-(2-ethylazepane-1-carbonyl)pentanenitrile (CID 104689799) is 2-(2-ethylazepane-1-carbonyl)pentanenitrile.
What is the SMILES notation for 2-(2-ethylazepane-1-carbonyl)pentanenitrile?
The canonical SMILES for 2-(2-ethylazepane-1-carbonyl)pentanenitrile is CCCC(C#N)C(=O)N1CCCCCC1CC.
What is the InChIKey of 2-(2-ethylazepane-1-carbonyl)pentanenitrile?
The InChIKey is TUBDCSXIRCSTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-3-8-12(11-15)14(17)16-10-7-5-6-9-13(16)4-2/h12-13H,3-10H2,1-2H3.
What are the key properties of 2-(2-ethylazepane-1-carbonyl)pentanenitrile?
2-(2-ethylazepane-1-carbonyl)pentanenitrile has a molecular weight of 236.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylazepane-1-carbonyl)pentanenitrile is sourced from PubChem (CID 104689799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).