3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol

C13H15NO3 — CID 115039431

IUPAC3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol
SMILESCOc1ccccc1C1(N=C=O)CC(C)(O)C1
InChIInChI=1S/C13H15NO3/c1-12(16)7-13(8-12,14-9-15)10-5-3-4-6-11(10)17-2/h3-6,16H,7-8H2,1-2H3
InChIKeyFIZVWKKRGASWBY-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.77
Rot. Bonds3

About 3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol

3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol (PubChem CID 115039431) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol
PubChem CID115039431
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol
SMILESCOc1ccccc1C1(N=C=O)CC(C)(O)C1
InChIInChI=1S/C13H15NO3/c1-12(16)7-13(8-12,14-9-15)10-5-3-4-6-11(10)17-2/h3-6,16H,7-8H2,1-2H3
InChIKeyFIZVWKKRGASWBY-UHFFFAOYSA-N
XLogP1.77
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-isocyanato-3-(2-methoxyphenyl)cyclobutan-1-one
CID 115029902
3-amino-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol
CID 115025196
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene
CID 115050167
3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane
CID 117440099
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-(2-methoxyphenyl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000873
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol?
The IUPAC name of 3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol (CID 115039431) is 3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol is COc1ccccc1C1(N=C=O)CC(C)(O)C1.
What is the InChIKey of 3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol?
The InChIKey is FIZVWKKRGASWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-12(16)7-13(8-12,14-9-15)10-5-3-4-6-11(10)17-2/h3-6,16H,7-8H2,1-2H3.
What are the key properties of 3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol?
3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol has a molecular weight of 233.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol is sourced from PubChem (CID 115039431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).