3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol

C12H13NO2 — CID 115022863

IUPAC3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol
SMILESCC1(O)CC(N=C=O)(c2ccccc2)C1
InChIInChI=1S/C12H13NO2/c1-11(15)7-12(8-11,13-9-14)10-5-3-2-4-6-10/h2-6,15H,7-8H2,1H3
InChIKeyPEVIZAOUCGRSHN-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.76
Rot. Bonds2

About 3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol

3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol (PubChem CID 115022863) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol.

Molecular Properties

Compound Name3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol
PubChem CID115022863
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol
SMILESCC1(O)CC(N=C=O)(c2ccccc2)C1
InChIInChI=1S/C12H13NO2/c1-11(15)7-12(8-11,13-9-14)10-5-3-2-4-6-10/h2-6,15H,7-8H2,1H3
InChIKeyPEVIZAOUCGRSHN-UHFFFAOYSA-N
XLogP1.76
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.76
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-Amino-3-(2-fluorophenyl)-1-methylcyclobutan-1-ol
CID 115020243
3-Amino-3-(3-fluorophenyl)-1-methylcyclobutan-1-ol
CID 115020245
3-Amino-3-(4-fluorophenyl)-1-methylcyclobutan-1-ol
CID 115020247
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-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

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol?
The IUPAC name of 3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol (CID 115022863) is 3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol.
What is the SMILES notation for 3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol?
The canonical SMILES for 3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol is CC1(O)CC(N=C=O)(c2ccccc2)C1.
What is the InChIKey of 3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol?
The InChIKey is PEVIZAOUCGRSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-11(15)7-12(8-11,13-9-14)10-5-3-2-4-6-10/h2-6,15H,7-8H2,1H3.
What are the key properties of 3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol?
3-isocyanato-1-methyl-3-phenylcyclobutan-1-ol has a molecular weight of 203.24 g/mol, XLogP of 1.76, 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-phenylcyclobutan-1-ol is sourced from PubChem (CID 115022863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).