2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile

C14H22N2O — CID 65493027

IUPAC2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCC1(C)CCC(=O)N(CC2(CC#N)CC2)CC1
InChIInChI=1S/C14H22N2O/c1-13(2)4-3-12(17)16(10-8-13)11-14(5-6-14)7-9-15/h3-8,10-11H2,1-2H3
InChIKeyNJROSTJVQOEPRZ-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.72
Rot. Bonds3

About 2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile

2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 65493027) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID65493027
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCC1(C)CCC(=O)N(CC2(CC#N)CC2)CC1
InChIInChI=1S/C14H22N2O/c1-13(2)4-3-12(17)16(10-8-13)11-14(5-6-14)7-9-15/h3-8,10-11H2,1-2H3
InChIKeyNJROSTJVQOEPRZ-UHFFFAOYSA-N
XLogP2.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-2-aminopropyl]-5,5-dimethylazepan-2-one
CID 103934843
1-[(2R)-2-hydroxypropyl]-5,5-dimethylazepan-2-one
CID 103935407
5,5-dimethyl-1-(oxiran-2-ylmethyl)azepan-2-one
CID 65284040
4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide
CID 65284670
3-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 65284430
2-[1-[(3,3-dimethylpiperidin-1-yl)methyl]cyclopropyl]acetonitrile
CID 65492809
1-(4-amino-3,3-dimethylbutyl)-5,5-dimethylazepan-2-one
CID 65286653
2-[1-[(3-ethyl-2-oxoimidazol-1-yl)methyl]cyclopropyl]acetonitrile
CID 80581592
1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpiperidine-4-carbonitrile
CID 107160820
4-(5,5-dimethyl-2-oxoazepan-1-yl)-3-methylbut-2-enoic acid
CID 77064595
1-(2-hydroxy-3-methoxy-3-methylbutyl)-5,5-dimethylazepan-2-one
CID 114228784
5,5-dimethyl-1-[3-(2-methylpropylamino)propyl]azepan-2-one
CID 65284086

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile (CID 65493027) is 2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile is CC1(C)CCC(=O)N(CC2(CC#N)CC2)CC1.
What is the InChIKey of 2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is NJROSTJVQOEPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-13(2)4-3-12(17)16(10-8-13)11-14(5-6-14)7-9-15/h3-8,10-11H2,1-2H3.
What are the key properties of 2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 234.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65493027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).