1-oxaspiro[2.3]hexane-2-carbonitrile

C6H7NO — CID 130541995

IUPAC1-oxaspiro[2.3]hexane-2-carbonitrile
SMILESN#CC1OC12CCC2
InChIInChI=1S/C6H7NO/c7-4-5-6(8-5)2-1-3-6/h5H,1-3H2
InChIKeyIDKNAZAXAIYONO-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.83
Rot. Bonds

About 1-oxaspiro[2.3]hexane-2-carbonitrile

1-oxaspiro[2.3]hexane-2-carbonitrile (PubChem CID 130541995) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 1-oxaspiro[2.3]hexane-2-carbonitrile.

Molecular Properties

Compound Name1-oxaspiro[2.3]hexane-2-carbonitrile
PubChem CID130541995
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name1-oxaspiro[2.3]hexane-2-carbonitrile
SMILESN#CC1OC12CCC2
InChIInChI=1S/C6H7NO/c7-4-5-6(8-5)2-1-3-6/h5H,1-3H2
InChIKeyIDKNAZAXAIYONO-UHFFFAOYSA-N
XLogP0.83
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile
CID 130542062
5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile
CID 130541974
5,7-dimethyl-1,6-dioxaspiro[2.5]octane-2-carbonitrile
CID 130542002
deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile
CID 160606240
3-butyl-3-methyloxirane-2-carbonitrile
CID 130786664
3-methyl-3-propan-2-yloxirane-2-carbonitrile
CID 45120377
1-oxaspiro[2.5]octane-2-carbaldehyde
CID 11137244
2-amino-2-(1-methylcyclobutyl)acetonitrile
CID 167481272
(2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile
CID 101092825
5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptane-2-carbonitrile
CID 130541965
3-(cyclohexen-1-yl)-3-methyloxirane-2-carbonitrile
CID 85348686
2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile
CID 130585622

Frequently Asked Questions

What is the IUPAC name of 1-oxaspiro[2.3]hexane-2-carbonitrile?
The IUPAC name of 1-oxaspiro[2.3]hexane-2-carbonitrile (CID 130541995) is 1-oxaspiro[2.3]hexane-2-carbonitrile.
What is the SMILES notation for 1-oxaspiro[2.3]hexane-2-carbonitrile?
The canonical SMILES for 1-oxaspiro[2.3]hexane-2-carbonitrile is N#CC1OC12CCC2.
What is the InChIKey of 1-oxaspiro[2.3]hexane-2-carbonitrile?
The InChIKey is IDKNAZAXAIYONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c7-4-5-6(8-5)2-1-3-6/h5H,1-3H2.
What are the key properties of 1-oxaspiro[2.3]hexane-2-carbonitrile?
1-oxaspiro[2.3]hexane-2-carbonitrile has a molecular weight of 109.13 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[2.3]hexane-2-carbonitrile is sourced from PubChem (CID 130541995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).