3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol

C12H13NO3 — CID 117311983

IUPAC3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
SMILESCc1ccc(C2(N=C=O)CCC2)c(O)c1O
InChIInChI=1S/C12H13NO3/c1-8-3-4-9(11(16)10(8)15)12(13-7-14)5-2-6-12/h3-4,15-16H,2,5-6H2,1H3
InChIKeyJKPWUEQZOHHUFU-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.12
Rot. Bonds2

About 3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol

3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol (PubChem CID 117311983) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
PubChem CID117311983
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
SMILESCc1ccc(C2(N=C=O)CCC2)c(O)c1O
InChIInChI=1S/C12H13NO3/c1-8-3-4-9(11(16)10(8)15)12(13-7-14)5-2-6-12/h3-4,15-16H,2,5-6H2,1H3
InChIKeyJKPWUEQZOHHUFU-UHFFFAOYSA-N
XLogP2.12
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117321023
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117368300
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
CID 117311981
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117365399
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081

Frequently Asked Questions

What is the IUPAC name of 3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol?
The IUPAC name of 3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol (CID 117311983) is 3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol.
What is the SMILES notation for 3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol?
The canonical SMILES for 3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol is Cc1ccc(C2(N=C=O)CCC2)c(O)c1O.
What is the InChIKey of 3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol?
The InChIKey is JKPWUEQZOHHUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-3-4-9(11(16)10(8)15)12(13-7-14)5-2-6-12/h3-4,15-16H,2,5-6H2,1H3.
What are the key properties of 3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol?
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol has a molecular weight of 219.24 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol is sourced from PubChem (CID 117311983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).