2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol

C13H14BrNO2 — CID 117477057

IUPAC2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol
SMILESCC(C)c1cc(Br)c(O)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C13H14BrNO2/c1-8(2)9-5-10(12(17)11(14)6-9)13(3-4-13)15-7-16/h5-6,8,17H,3-4H2,1-2H3
InChIKeyKSZUTGSAZRLUOD-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.60
Rot. Bonds3

About 2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol

2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol (PubChem CID 117477057) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol
PubChem CID117477057
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol
SMILESCC(C)c1cc(Br)c(O)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C13H14BrNO2/c1-8(2)9-5-10(12(17)11(14)6-9)13(3-4-13)15-7-16/h5-6,8,17H,3-4H2,1-2H3
InChIKeyKSZUTGSAZRLUOD-UHFFFAOYSA-N
XLogP3.60
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.60
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-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol?
The IUPAC name of 2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol (CID 117477057) is 2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol.
What is the SMILES notation for 2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol?
The canonical SMILES for 2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol is CC(C)c1cc(Br)c(O)c(C2(N=C=O)CC2)c1.
What is the InChIKey of 2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol?
The InChIKey is KSZUTGSAZRLUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-8(2)9-5-10(12(17)11(14)6-9)13(3-4-13)15-7-16/h5-6,8,17H,3-4H2,1-2H3.
What are the key properties of 2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol?
2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol has a molecular weight of 296.16 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol is sourced from PubChem (CID 117477057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).