4-bromo-3-(1-isocyanatocyclobutyl)phenol

C11H10BrNO2 — CID 117423675

IUPAC4-bromo-3-(1-isocyanatocyclobutyl)phenol
SMILESO=C=NC1(c2cc(O)ccc2Br)CCC1
InChIInChI=1S/C11H10BrNO2/c12-10-3-2-8(15)6-9(10)11(13-7-14)4-1-5-11/h2-3,6,15H,1,4-5H2
InChIKeyUJGDJXNALJIRTM-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.87
Rot. Bonds2

About 4-bromo-3-(1-isocyanatocyclobutyl)phenol

4-bromo-3-(1-isocyanatocyclobutyl)phenol (PubChem CID 117423675) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 4-bromo-3-(1-isocyanatocyclobutyl)phenol.

Molecular Properties

Compound Name4-bromo-3-(1-isocyanatocyclobutyl)phenol
PubChem CID117423675
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name4-bromo-3-(1-isocyanatocyclobutyl)phenol
SMILESO=C=NC1(c2cc(O)ccc2Br)CCC1
InChIInChI=1S/C11H10BrNO2/c12-10-3-2-8(15)6-9(10)11(13-7-14)4-1-5-11/h2-3,6,15H,1,4-5H2
InChIKeyUJGDJXNALJIRTM-UHFFFAOYSA-N
XLogP2.87
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.87
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-bromo-4-(1-isocyanatocyclopentyl)phenol
CID 117452968
4-chloro-3-(1-isocyanatocyclobutyl)phenol
CID 117321026
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678
1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117464584
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485983
4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
CID 117359078
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol
CID 117315380
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
2-(1-isocyanatocyclobutyl)-4,5-dimethylphenol
CID 117309379

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1-isocyanatocyclobutyl)phenol?
The IUPAC name of 4-bromo-3-(1-isocyanatocyclobutyl)phenol (CID 117423675) is 4-bromo-3-(1-isocyanatocyclobutyl)phenol.
What is the SMILES notation for 4-bromo-3-(1-isocyanatocyclobutyl)phenol?
The canonical SMILES for 4-bromo-3-(1-isocyanatocyclobutyl)phenol is O=C=NC1(c2cc(O)ccc2Br)CCC1.
What is the InChIKey of 4-bromo-3-(1-isocyanatocyclobutyl)phenol?
The InChIKey is UJGDJXNALJIRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c12-10-3-2-8(15)6-9(10)11(13-7-14)4-1-5-11/h2-3,6,15H,1,4-5H2.
What are the key properties of 4-bromo-3-(1-isocyanatocyclobutyl)phenol?
4-bromo-3-(1-isocyanatocyclobutyl)phenol has a molecular weight of 268.11 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1-isocyanatocyclobutyl)phenol is sourced from PubChem (CID 117423675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).