2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile

C11H18N2O2 — CID 114291464

IUPAC2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
SMILESCCC(C)(C#N)C(=O)N1CCCOCC1
InChIInChI=1S/C11H18N2O2/c1-3-11(2,9-12)10(14)13-5-4-7-15-8-6-13/h3-8H2,1-2H3
InChIKeyMORSESUHMTYMQB-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.18
Rot. Bonds2

About 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile

2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile (PubChem CID 114291464) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
PubChem CID114291464
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
SMILESCCC(C)(C#N)C(=O)N1CCCOCC1
InChIInChI=1S/C11H18N2O2/c1-3-11(2,9-12)10(14)13-5-4-7-15-8-6-13/h3-8H2,1-2H3
InChIKeyMORSESUHMTYMQB-UHFFFAOYSA-N
XLogP1.18
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile?
The IUPAC name of 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile (CID 114291464) is 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile.
What is the SMILES notation for 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile?
The canonical SMILES for 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile is CCC(C)(C#N)C(=O)N1CCCOCC1.
What is the InChIKey of 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile?
The InChIKey is MORSESUHMTYMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-3-11(2,9-12)10(14)13-5-4-7-15-8-6-13/h3-8H2,1-2H3.
What are the key properties of 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile?
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile has a molecular weight of 210.28 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile is sourced from PubChem (CID 114291464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).