2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol

C11H9BrFNO2 — CID 117460516

IUPAC2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol
SMILESCc1cc(C2(N=C=O)CC2)c(F)c(O)c1Br
InChIInChI=1S/C11H9BrFNO2/c1-6-4-7(9(13)10(16)8(6)12)11(2-3-11)14-5-15/h4,16H,2-3H2,1H3
InChIKeyZOONFFFZSUWBQG-UHFFFAOYSA-N
MW286.10 g/mol
LogP2.93
Rot. Bonds2

About 2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol

2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol (PubChem CID 117460516) has the molecular formula C11H9BrFNO2 and a molecular weight of 286.10 g/mol. Its IUPAC name is 2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol.

Molecular Properties

Compound Name2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol
PubChem CID117460516
Molecular FormulaC11H9BrFNO2
Molecular Weight286.10 g/mol
Exact Mass284.98
IUPAC Name2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol
SMILESCc1cc(C2(N=C=O)CC2)c(F)c(O)c1Br
InChIInChI=1S/C11H9BrFNO2/c1-6-4-7(9(13)10(16)8(6)12)11(2-3-11)14-5-15/h4,16H,2-3H2,1H3
InChIKeyZOONFFFZSUWBQG-UHFFFAOYSA-N
XLogP2.93
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 52.93
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 2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol?
The IUPAC name of 2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol (CID 117460516) is 2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol.
What is the SMILES notation for 2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol?
The canonical SMILES for 2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol is Cc1cc(C2(N=C=O)CC2)c(F)c(O)c1Br.
What is the InChIKey of 2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol?
The InChIKey is ZOONFFFZSUWBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO2/c1-6-4-7(9(13)10(16)8(6)12)11(2-3-11)14-5-15/h4,16H,2-3H2,1H3.
What are the key properties of 2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol?
2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol has a molecular weight of 286.10 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol is sourced from PubChem (CID 117460516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).