5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol

C10H8BrNO3 — CID 117428131

IUPAC5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
SMILESO=C=NC1(c2cc(Br)cc(O)c2O)CC1
InChIInChI=1S/C10H8BrNO3/c11-6-3-7(9(15)8(14)4-6)10(1-2-10)12-5-13/h3-4,14-15H,1-2H2
InChIKeyJOIHKHAYKRVFRV-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.19
Rot. Bonds2

About 5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol

5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol (PubChem CID 117428131) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
PubChem CID117428131
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
SMILESO=C=NC1(c2cc(Br)cc(O)c2O)CC1
InChIInChI=1S/C10H8BrNO3/c11-6-3-7(9(15)8(14)4-6)10(1-2-10)12-5-13/h3-4,14-15H,1-2H2
InChIKeyJOIHKHAYKRVFRV-UHFFFAOYSA-N
XLogP2.19
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678
5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117440456
5-tert-butyl-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117407484
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol
CID 117295523
2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol
CID 117477057
4-bromo-1-chloro-2-(1-isocyanatocyclopropyl)benzene
CID 117434213
5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117464546
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485983
4-bromo-2-chloro-1-(1-isocyanatocyclopropyl)benzene
CID 117434212
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol?
The IUPAC name of 5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol (CID 117428131) is 5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol.
What is the SMILES notation for 5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol?
The canonical SMILES for 5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol is O=C=NC1(c2cc(Br)cc(O)c2O)CC1.
What is the InChIKey of 5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol?
The InChIKey is JOIHKHAYKRVFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-6-3-7(9(15)8(14)4-6)10(1-2-10)12-5-13/h3-4,14-15H,1-2H2.
What are the key properties of 5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol?
5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol has a molecular weight of 270.08 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol is sourced from PubChem (CID 117428131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).