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

C11H18N2O2 — CID 62974544

IUPAC3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
SMILESCC(C)C(C#N)C(=O)N1CCCOCC1
InChIInChI=1S/C11H18N2O2/c1-9(2)10(8-12)11(14)13-4-3-6-15-7-5-13/h9-10H,3-7H2,1-2H3
InChIKeyKZWGUDVDCMSOTC-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.03
Rot. Bonds2

About 3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile

3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile (PubChem CID 62974544) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
PubChem CID62974544
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
SMILESCC(C)C(C#N)C(=O)N1CCCOCC1
InChIInChI=1S/C11H18N2O2/c1-9(2)10(8-12)11(14)13-4-3-6-15-7-5-13/h9-10H,3-7H2,1-2H3
InChIKeyKZWGUDVDCMSOTC-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one
CID 62986954
3-methyl-2-(3-morpholin-4-ylpyrrolidine-1-carbonyl)butanenitrile
CID 63516487
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile
CID 55154093
(2S)-2-hydroxy-3-methyl-1-morpholin-4-ylbutan-1-one
CID 69460030
2-(3-ethylpiperidine-1-carbonyl)-3-methylbutanenitrile
CID 55207933
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-3-methylbutanenitrile
CID 55164253
2-amino-3-methyl-1-morpholin-4-ylbutan-1-one
CID 22492154
3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
CID 62968827
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
2-methyl-3-[methyl-(1-morpholin-4-yl-1-oxopropan-2-yl)amino]propanenitrile
CID 54983450
2-methyl-4-morpholin-4-yl-4-oxobutanenitrile
CID 82111559
(2R)-2-amino-1-morpholin-4-ylpropan-1-one;hydrochloride
CID 156637014

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile?
The IUPAC name of 3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile (CID 62974544) is 3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile?
The canonical SMILES for 3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile is CC(C)C(C#N)C(=O)N1CCCOCC1.
What is the InChIKey of 3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile?
The InChIKey is KZWGUDVDCMSOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-9(2)10(8-12)11(14)13-4-3-6-15-7-5-13/h9-10H,3-7H2,1-2H3.
What are the key properties of 3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile?
3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile has a molecular weight of 210.28 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile is sourced from PubChem (CID 62974544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).