2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol

C10H7BrFNO2 — CID 84809461

IUPAC2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol
SMILESO=C=NC1(c2cc(F)cc(Br)c2O)CC1
InChIInChI=1S/C10H7BrFNO2/c11-8-4-6(12)3-7(9(8)15)10(1-2-10)13-5-14/h3-4,15H,1-2H2
InChIKeyUIHUZYVTCSNRFM-UHFFFAOYSA-N
MW272.07 g/mol
LogP2.62
Rot. Bonds2

About 2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol

2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol (PubChem CID 84809461) has the molecular formula C10H7BrFNO2 and a molecular weight of 272.07 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol
PubChem CID84809461
Molecular FormulaC10H7BrFNO2
Molecular Weight272.07 g/mol
Exact Mass270.96
IUPAC Name2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol
SMILESO=C=NC1(c2cc(F)cc(Br)c2O)CC1
InChIInChI=1S/C10H7BrFNO2/c11-8-4-6(12)3-7(9(8)15)10(1-2-10)13-5-14/h3-4,15H,1-2H2
InChIKeyUIHUZYVTCSNRFM-UHFFFAOYSA-N
XLogP2.62
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol?
The IUPAC name of 2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol (CID 84809461) is 2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol.
What is the SMILES notation for 2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol?
The canonical SMILES for 2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol is O=C=NC1(c2cc(F)cc(Br)c2O)CC1.
What is the InChIKey of 2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol?
The InChIKey is UIHUZYVTCSNRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO2/c11-8-4-6(12)3-7(9(8)15)10(1-2-10)13-5-14/h3-4,15H,1-2H2.
What are the key properties of 2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol?
2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol has a molecular weight of 272.07 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol is sourced from PubChem (CID 84809461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).