3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile

C10H18N2O — CID 62988698

IUPAC3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile
SMILESCC1CN(C(C)CC#N)CCCO1
InChIInChI=1S/C10H18N2O/c1-9(4-5-11)12-6-3-7-13-10(2)8-12/h9-10H,3-4,6-8H2,1-2H3
InChIKeyFAEGYSODKYZPNI-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.40
Rot. Bonds2

About 3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile

3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile (PubChem CID 62988698) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile.

Molecular Properties

Compound Name3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile
PubChem CID62988698
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile
SMILESCC1CN(C(C)CC#N)CCCO1
InChIInChI=1S/C10H18N2O/c1-9(4-5-11)12-6-3-7-13-10(2)8-12/h9-10H,3-4,6-8H2,1-2H3
InChIKeyFAEGYSODKYZPNI-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-methyl-1,4-oxazepan-4-yl)butanenitrile?
The IUPAC name of 3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile (CID 62988698) is 3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile.
What is the SMILES notation for 3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile?
The canonical SMILES for 3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile is CC1CN(C(C)CC#N)CCCO1.
What is the InChIKey of 3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile?
The InChIKey is FAEGYSODKYZPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-9(4-5-11)12-6-3-7-13-10(2)8-12/h9-10H,3-4,6-8H2,1-2H3.
What are the key properties of 3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile?
3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile 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-methyl-1,4-oxazepan-4-yl)butanenitrile is sourced from PubChem (CID 62988698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).