isocyanatooxycyclobutane

C5H7NO2 — CID 87455427

IUPACisocyanatooxycyclobutane
SMILESO=C=NOC1CCC1
InChIInChI=1S/C5H7NO2/c7-4-6-8-5-2-1-3-5/h5H,1-3H2
InChIKeyVGMZTPBNPQJMCJ-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.81
Rot. Bonds2

About isocyanatooxycyclobutane

isocyanatooxycyclobutane (PubChem CID 87455427) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is isocyanatooxycyclobutane.

Molecular Properties

Compound Nameisocyanatooxycyclobutane
PubChem CID87455427
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Nameisocyanatooxycyclobutane
SMILESO=C=NOC1CCC1
InChIInChI=1S/C5H7NO2/c7-4-6-8-5-2-1-3-5/h5H,1-3H2
InChIKeyVGMZTPBNPQJMCJ-UHFFFAOYSA-N
XLogP0.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.81
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane
CID 130763679
cyclohexyl nitrite;nitrous acid
CID 174432355
1-(isocyanatomethyl)-3-methoxycyclohexane
CID 86105282
cyclobutyl prop-2-ynoate
CID 150860438
(3-isocyanatocyclopentyl)oxycyclohexane
CID 83834564
cyclohexyl 2-isocyanatoacetate
CID 167513762
cyclohexyl N-isocyanatocarbamate
CID 150846734
cyclobutyloxycyclobutane;hydrofluoride
CID 174842144
2-cyclopentyloxyguanidine
CID 55290146
dicyclobutyl sulfate
CID 87280468
1,6-diisocyanatocyclodecane
CID 126756380
tricyclobutyl phosphate
CID 66609052

Frequently Asked Questions

What is the IUPAC name of isocyanatooxycyclobutane?
The IUPAC name of isocyanatooxycyclobutane (CID 87455427) is isocyanatooxycyclobutane.
What is the SMILES notation for isocyanatooxycyclobutane?
The canonical SMILES for isocyanatooxycyclobutane is O=C=NOC1CCC1.
What is the InChIKey of isocyanatooxycyclobutane?
The InChIKey is VGMZTPBNPQJMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c7-4-6-8-5-2-1-3-5/h5H,1-3H2.
What are the key properties of isocyanatooxycyclobutane?
isocyanatooxycyclobutane has a molecular weight of 113.12 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatooxycyclobutane is sourced from PubChem (CID 87455427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).