2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol

C12H12BrNO2 — CID 117453030

IUPAC2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
SMILESCc1ccc(C2(N=C=O)CCC2)c(Br)c1O
InChIInChI=1S/C12H12BrNO2/c1-8-3-4-9(10(13)11(8)16)12(14-7-15)5-2-6-12/h3-4,16H,2,5-6H2,1H3
InChIKeyYOIZFOCCYLHIIR-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.18
Rot. Bonds2

About 2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol

2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol (PubChem CID 117453030) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol.

Molecular Properties

Compound Name2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
PubChem CID117453030
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
SMILESCc1ccc(C2(N=C=O)CCC2)c(Br)c1O
InChIInChI=1S/C12H12BrNO2/c1-8-3-4-9(10(13)11(8)16)12(14-7-15)5-2-6-12/h3-4,16H,2,5-6H2,1H3
InChIKeyYOIZFOCCYLHIIR-UHFFFAOYSA-N
XLogP3.18
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.18
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-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117321023
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
CID 117311981
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117449466

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol?
The IUPAC name of 2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol (CID 117453030) is 2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol.
What is the SMILES notation for 2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol?
The canonical SMILES for 2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol is Cc1ccc(C2(N=C=O)CCC2)c(Br)c1O.
What is the InChIKey of 2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol?
The InChIKey is YOIZFOCCYLHIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-8-3-4-9(10(13)11(8)16)12(14-7-15)5-2-6-12/h3-4,16H,2,5-6H2,1H3.
What are the key properties of 2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol?
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol has a molecular weight of 282.14 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol is sourced from PubChem (CID 117453030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).