4-(azepan-1-yl)-4-oxobutanenitrile

C10H16N2O — CID 82111512

IUPAC4-(azepan-1-yl)-4-oxobutanenitrile
SMILESN#CCCC(=O)N1CCCCCC1
InChIInChI=1S/C10H16N2O/c11-7-5-6-10(13)12-8-3-1-2-4-9-12/h1-6,8-9H2
InChIKeyZHJUWOVHAYXAMT-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.69
Rot. Bonds2

About 4-(azepan-1-yl)-4-oxobutanenitrile

4-(azepan-1-yl)-4-oxobutanenitrile (PubChem CID 82111512) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(azepan-1-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-4-oxobutanenitrile
PubChem CID82111512
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name4-(azepan-1-yl)-4-oxobutanenitrile
SMILESN#CCCC(=O)N1CCCCCC1
InChIInChI=1S/C10H16N2O/c11-7-5-6-10(13)12-8-3-1-2-4-9-12/h1-6,8-9H2
InChIKeyZHJUWOVHAYXAMT-UHFFFAOYSA-N
XLogP1.69
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
4-(4-methylpiperazin-1-yl)-4-oxobutanenitrile;propane
CID 144883336
1-piperidin-1-ylhex-4-yn-1-one
CID 173025445
N-(2-cyanoethyl)-2-[(3-oxo-3-piperidin-1-ylpropyl)amino]acetamide
CID 115586646
1-(azepan-1-yl)-3-hydroxypropan-1-one
CID 82111325
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanenitrile
CID 82531324
4,4-bis(piperidine-1-carbonyl)heptanedinitrile
CID 13163901
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutanenitrile
CID 116999324
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile
CID 4555474
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-4-oxobutanenitrile?
The IUPAC name of 4-(azepan-1-yl)-4-oxobutanenitrile (CID 82111512) is 4-(azepan-1-yl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(azepan-1-yl)-4-oxobutanenitrile?
The canonical SMILES for 4-(azepan-1-yl)-4-oxobutanenitrile is N#CCCC(=O)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-4-oxobutanenitrile?
The InChIKey is ZHJUWOVHAYXAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c11-7-5-6-10(13)12-8-3-1-2-4-9-12/h1-6,8-9H2.
What are the key properties of 4-(azepan-1-yl)-4-oxobutanenitrile?
4-(azepan-1-yl)-4-oxobutanenitrile has a molecular weight of 180.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-4-oxobutanenitrile is sourced from PubChem (CID 82111512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).