3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol

C13H15NO2 — CID 115030082

IUPAC3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol
SMILESCc1ccccc1C1(N=C=O)CC(C)(O)C1
InChIInChI=1S/C13H15NO2/c1-10-5-3-4-6-11(10)13(14-9-15)7-12(2,16)8-13/h3-6,16H,7-8H2,1-2H3
InChIKeyKUYSCMQAJFRKFI-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.07
Rot. Bonds2

About 3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol

3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol (PubChem CID 115030082) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol.

Molecular Properties

Compound Name3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol
PubChem CID115030082
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol
SMILESCc1ccccc1C1(N=C=O)CC(C)(O)C1
InChIInChI=1S/C13H15NO2/c1-10-5-3-4-6-11(10)13(14-9-15)7-12(2,16)8-13/h3-6,16H,7-8H2,1-2H3
InChIKeyKUYSCMQAJFRKFI-UHFFFAOYSA-N
XLogP2.07
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
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

3-(2-Fluorophenyl)-3-isocyanatocyclobutan-1-ol
CID 115025009
3-(3-Fluorophenyl)-3-isocyanatocyclobutan-1-ol
CID 115025010
3-(4-Fluorophenyl)-3-isocyanatocyclobutan-1-ol
CID 115025011
3-(2-Fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol
CID 115032482
3-(3-Fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol
CID 115032484
3-(4-Fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol
CID 115032486
3-Amino-1-methyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-ol
CID 115045527
3-Isocyanato-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-ol
CID 115047992
3-Isocyanato-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol
CID 115047993
3-Isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol
CID 115047994
3-Isocyanato-1-methyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-ol
CID 115050512
3-Isocyanato-1-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol
CID 115050513

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol?
The IUPAC name of 3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol (CID 115030082) is 3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol.
What is the SMILES notation for 3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol?
The canonical SMILES for 3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol is Cc1ccccc1C1(N=C=O)CC(C)(O)C1.
What is the InChIKey of 3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol?
The InChIKey is KUYSCMQAJFRKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10-5-3-4-6-11(10)13(14-9-15)7-12(2,16)8-13/h3-6,16H,7-8H2,1-2H3.
What are the key properties of 3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol?
3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol has a molecular weight of 217.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1-methyl-3-(2-methylphenyl)cyclobutan-1-ol is sourced from PubChem (CID 115030082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).