3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile

C10H18N2O — CID 131173038

IUPAC3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile
SMILESCC1(C)CN(CCC#N)CCCO1
InChIInChI=1S/C10H18N2O/c1-10(2)9-12(6-3-5-11)7-4-8-13-10/h3-4,6-9H2,1-2H3
InChIKeyRVYSWEFTEQSFND-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.40
Rot. Bonds2

About 3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile

3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile (PubChem CID 131173038) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile
PubChem CID131173038
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile
SMILESCC1(C)CN(CCC#N)CCCO1
InChIInChI=1S/C10H18N2O/c1-10(2)9-12(6-3-5-11)7-4-8-13-10/h3-4,6-9H2,1-2H3
InChIKeyRVYSWEFTEQSFND-UHFFFAOYSA-N
XLogP1.40
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile?
The IUPAC name of 3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile (CID 131173038) is 3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile.
What is the SMILES notation for 3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile?
The canonical SMILES for 3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile is CC1(C)CN(CCC#N)CCCO1.
What is the InChIKey of 3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile?
The InChIKey is RVYSWEFTEQSFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-10(2)9-12(6-3-5-11)7-4-8-13-10/h3-4,6-9H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile?
3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile has a molecular weight of 182.27 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,4-oxazepan-4-yl)propanenitrile is sourced from PubChem (CID 131173038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).