2-(oxane-2-carbonyl)butanenitrile

C10H15NO2 — CID 62214799

IUPAC2-(oxane-2-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)C1CCCCO1
InChIInChI=1S/C10H15NO2/c1-2-8(7-11)10(12)9-5-3-4-6-13-9/h8-9H,2-6H2,1H3
InChIKeyWRRFGWJNTQNETJ-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.67
Rot. Bonds3

About 2-(oxane-2-carbonyl)butanenitrile

2-(oxane-2-carbonyl)butanenitrile (PubChem CID 62214799) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-(oxane-2-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-(oxane-2-carbonyl)butanenitrile
PubChem CID62214799
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name2-(oxane-2-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)C1CCCCO1
InChIInChI=1S/C10H15NO2/c1-2-8(7-11)10(12)9-5-3-4-6-13-9/h8-9H,2-6H2,1H3
InChIKeyWRRFGWJNTQNETJ-UHFFFAOYSA-N
XLogP1.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(1S)-1-cyanopropyl]oxolane-2-carboxamide
CID 131134603
N-(2-cyanopropyl)oxane-2-carboxamide
CID 62652934
2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 62214068
2-(4-methoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 55047712
2-(cyclooctanecarbonyl)pentanenitrile
CID 79405801
2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile
CID 62805083
N-(3-cyanopropyl)oxane-2-carboxamide
CID 62667376
N-[cyano(cyclohexyl)methyl]oxane-2-carboxamide
CID 55048282
1-cyanoethyl oxolane-2-carboxylate
CID 130634769
CID 168919655
CID 168919655
ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate
CID 65328489
2-methyl-1-(oxan-2-yl)propan-1-one;thiophene
CID 174401810

Frequently Asked Questions

What is the IUPAC name of 2-(oxane-2-carbonyl)butanenitrile?
The IUPAC name of 2-(oxane-2-carbonyl)butanenitrile (CID 62214799) is 2-(oxane-2-carbonyl)butanenitrile.
What is the SMILES notation for 2-(oxane-2-carbonyl)butanenitrile?
The canonical SMILES for 2-(oxane-2-carbonyl)butanenitrile is CCC(C#N)C(=O)C1CCCCO1.
What is the InChIKey of 2-(oxane-2-carbonyl)butanenitrile?
The InChIKey is WRRFGWJNTQNETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-8(7-11)10(12)9-5-3-4-6-13-9/h8-9H,2-6H2,1H3.
What are the key properties of 2-(oxane-2-carbonyl)butanenitrile?
2-(oxane-2-carbonyl)butanenitrile has a molecular weight of 181.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxane-2-carbonyl)butanenitrile is sourced from PubChem (CID 62214799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).