2-isocyanato-5-oxaspiro[2.4]heptane

C7H9NO2 — CID 83826219

IUPAC2-isocyanato-5-oxaspiro[2.4]heptane
SMILESO=C=NC1CC12CCOC2
InChIInChI=1S/C7H9NO2/c9-5-8-6-3-7(6)1-2-10-4-7/h6H,1-4H2
InChIKeyOXSXXQFTADPJRQ-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.50
Rot. Bonds1

About 2-isocyanato-5-oxaspiro[2.4]heptane

2-isocyanato-5-oxaspiro[2.4]heptane (PubChem CID 83826219) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-isocyanato-5-oxaspiro[2.4]heptane.

Molecular Properties

Compound Name2-isocyanato-5-oxaspiro[2.4]heptane
PubChem CID83826219
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-isocyanato-5-oxaspiro[2.4]heptane
SMILESO=C=NC1CC12CCOC2
InChIInChI=1S/C7H9NO2/c9-5-8-6-3-7(6)1-2-10-4-7/h6H,1-4H2
InChIKeyOXSXXQFTADPJRQ-UHFFFAOYSA-N
XLogP0.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-isocyanatospiro[2.4]heptane
CID 83826202
[(2R,3S)-5-oxaspiro[2.4]heptan-2-yl]methanamine
CID 124508591
(2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane
CID 129372240
3-isocyanatooxolane-3-carbonitrile
CID 82885221
4-isocyanatooxane
CID 51711953
(1S)-spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]
CID 130305719
ethyl 5-oxaspiro[2.4]heptane-2-carboxylate
CID 130668492
2-methyl-1,7-dioxaspiro[3.4]octane
CID 177019772
(2R,3R)-5-oxaspiro[2.5]octane-2-carboxylic acid
CID 95364014
2,9-dioxaspiro[5.5]undecan-5-ylmethanamine
CID 82406105
(5R,9R)-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid
CID 95255158
N-(5-oxaspiro[2.4]heptan-2-ylmethyl)propan-2-amine
CID 63333426

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-5-oxaspiro[2.4]heptane?
The IUPAC name of 2-isocyanato-5-oxaspiro[2.4]heptane (CID 83826219) is 2-isocyanato-5-oxaspiro[2.4]heptane.
What is the SMILES notation for 2-isocyanato-5-oxaspiro[2.4]heptane?
The canonical SMILES for 2-isocyanato-5-oxaspiro[2.4]heptane is O=C=NC1CC12CCOC2.
What is the InChIKey of 2-isocyanato-5-oxaspiro[2.4]heptane?
The InChIKey is OXSXXQFTADPJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c9-5-8-6-3-7(6)1-2-10-4-7/h6H,1-4H2.
What are the key properties of 2-isocyanato-5-oxaspiro[2.4]heptane?
2-isocyanato-5-oxaspiro[2.4]heptane has a molecular weight of 139.15 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5-oxaspiro[2.4]heptane is sourced from PubChem (CID 83826219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).