1-isocyanato-1-(methoxymethyl)cyclobutane

C7H11NO2 — CID 126989780

IUPAC1-isocyanato-1-(methoxymethyl)cyclobutane
SMILESCOCC1(N=C=O)CCC1
InChIInChI=1S/C7H11NO2/c1-10-5-7(8-6-9)3-2-4-7/h2-5H2,1H3
InChIKeyLQEGCWYRBBEQJL-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.89
Rot. Bonds3

About 1-isocyanato-1-(methoxymethyl)cyclobutane

1-isocyanato-1-(methoxymethyl)cyclobutane (PubChem CID 126989780) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-isocyanato-1-(methoxymethyl)cyclobutane.

Molecular Properties

Compound Name1-isocyanato-1-(methoxymethyl)cyclobutane
PubChem CID126989780
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name1-isocyanato-1-(methoxymethyl)cyclobutane
SMILESCOCC1(N=C=O)CCC1
InChIInChI=1S/C7H11NO2/c1-10-5-7(8-6-9)3-2-4-7/h2-5H2,1H3
InChIKeyLQEGCWYRBBEQJL-UHFFFAOYSA-N
XLogP0.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.89
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

1-decyl-1-isocyanatocyclohexane
CID 139909282
1-isocyanato-1-(5-isocyanatopentyl)cyclobutane
CID 23179085
1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane
CID 87690240
1-(2-fluoropropan-2-yl)-1-isocyanatocyclobutane
CID 84763846
(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octane
CID 122546546
1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane
CID 151555324
1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane
CID 22491444
(1-isocyanatocyclopentyl)methylbenzene
CID 105453635
1-bromo-2-[(1-isocyanatocyclobutyl)methyl]benzene
CID 166055232
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
5-(methoxymethyl)bicyclo[3.1.0]hexane-1-carboxylic acid
CID 14044606
2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene
CID 117477006

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1-(methoxymethyl)cyclobutane?
The IUPAC name of 1-isocyanato-1-(methoxymethyl)cyclobutane (CID 126989780) is 1-isocyanato-1-(methoxymethyl)cyclobutane.
What is the SMILES notation for 1-isocyanato-1-(methoxymethyl)cyclobutane?
The canonical SMILES for 1-isocyanato-1-(methoxymethyl)cyclobutane is COCC1(N=C=O)CCC1.
What is the InChIKey of 1-isocyanato-1-(methoxymethyl)cyclobutane?
The InChIKey is LQEGCWYRBBEQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-10-5-7(8-6-9)3-2-4-7/h2-5H2,1H3.
What are the key properties of 1-isocyanato-1-(methoxymethyl)cyclobutane?
1-isocyanato-1-(methoxymethyl)cyclobutane has a molecular weight of 141.17 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1-(methoxymethyl)cyclobutane is sourced from PubChem (CID 126989780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).