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

C12H13NO2 — CID 115022921

IUPAC3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol
SMILESCc1ccccc1C1(N=C=O)CC(O)C1
InChIInChI=1S/C12H13NO2/c1-9-4-2-3-5-11(9)12(13-8-14)6-10(15)7-12/h2-5,10,15H,6-7H2,1H3
InChIKeyKBTBHQBCMRUUCY-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.68
Rot. Bonds2

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

3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol (PubChem CID 115022921) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol.

Molecular Properties

Compound Name3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol
PubChem CID115022921
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol
SMILESCc1ccccc1C1(N=C=O)CC(O)C1
InChIInChI=1S/C12H13NO2/c1-9-4-2-3-5-11(9)12(13-8-14)6-10(15)7-12/h2-5,10,15H,6-7H2,1H3
InChIKeyKBTBHQBCMRUUCY-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol?
The IUPAC name of 3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol (CID 115022921) is 3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol.
What is the SMILES notation for 3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol?
The canonical SMILES for 3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol is Cc1ccccc1C1(N=C=O)CC(O)C1.
What is the InChIKey of 3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol?
The InChIKey is KBTBHQBCMRUUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-4-2-3-5-11(9)12(13-8-14)6-10(15)7-12/h2-5,10,15H,6-7H2,1H3.
What are the key properties of 3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol?
3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol has a molecular weight of 203.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-3-(2-methylphenyl)cyclobutan-1-ol is sourced from PubChem (CID 115022921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).