1-isocyanato-1,3-dimethylcyclobutane

C7H11NO — CID 115011115

IUPAC1-isocyanato-1,3-dimethylcyclobutane
SMILESCC1CC(C)(N=C=O)C1
InChIInChI=1S/C7H11NO/c1-6-3-7(2,4-6)8-5-9/h6H,3-4H2,1-2H3
InChIKeyGLWDECQGGOTRNI-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.51
Rot. Bonds1

About 1-isocyanato-1,3-dimethylcyclobutane

1-isocyanato-1,3-dimethylcyclobutane (PubChem CID 115011115) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-isocyanato-1,3-dimethylcyclobutane.

Molecular Properties

Compound Name1-isocyanato-1,3-dimethylcyclobutane
PubChem CID115011115
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name1-isocyanato-1,3-dimethylcyclobutane
SMILESCC1CC(C)(N=C=O)C1
InChIInChI=1S/C7H11NO/c1-6-3-7(2,4-6)8-5-9/h6H,3-4H2,1-2H3
InChIKeyGLWDECQGGOTRNI-UHFFFAOYSA-N
XLogP1.51
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-diisocyanato-2,2,4-trimethylcyclohexane
CID 87494925
1-isothiocyanato-1,3,3,5-tetramethylcyclohexane
CID 141410211
1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
CID 3022277
1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane
CID 22491444
1,2,6-triisocyanato-1-methylcyclohexane
CID 134249349
(3S)-3-isocyanato-3-methylthiolane 1,1-dioxide
CID 7059090
1-chloro-2-(1-isocyanato-3-methylcyclobutyl)benzene
CID 115033070
1,1-diisocyanato-2,4-dimethylcyclohexane
CID 121250381
3-isocyanato-1,1,5-trimethylcyclohexane
CID 12766933
1-isocyanato-3-methylcyclohexane-1-carbonitrile
CID 82884329
1,1,3-trimethylcyclobutane
CID 12656861
1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene
CID 115033071

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1,3-dimethylcyclobutane?
The IUPAC name of 1-isocyanato-1,3-dimethylcyclobutane (CID 115011115) is 1-isocyanato-1,3-dimethylcyclobutane.
What is the SMILES notation for 1-isocyanato-1,3-dimethylcyclobutane?
The canonical SMILES for 1-isocyanato-1,3-dimethylcyclobutane is CC1CC(C)(N=C=O)C1.
What is the InChIKey of 1-isocyanato-1,3-dimethylcyclobutane?
The InChIKey is GLWDECQGGOTRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6-3-7(2,4-6)8-5-9/h6H,3-4H2,1-2H3.
What are the key properties of 1-isocyanato-1,3-dimethylcyclobutane?
1-isocyanato-1,3-dimethylcyclobutane has a molecular weight of 125.17 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1,3-dimethylcyclobutane is sourced from PubChem (CID 115011115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).