5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol

C10H7BrFNO3 — CID 117464546

IUPAC5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
SMILESO=C=NC1(c2c(O)c(O)cc(Br)c2F)CC1
InChIInChI=1S/C10H7BrFNO3/c11-5-3-6(15)9(16)7(8(5)12)10(1-2-10)13-4-14/h3,15-16H,1-2H2
InChIKeyZJNDJLZHSMPGJS-UHFFFAOYSA-N
MW288.07 g/mol
LogP2.32
Rot. Bonds2

About 5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol

5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol (PubChem CID 117464546) has the molecular formula C10H7BrFNO3 and a molecular weight of 288.07 g/mol. Its IUPAC name is 5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
PubChem CID117464546
Molecular FormulaC10H7BrFNO3
Molecular Weight288.07 g/mol
Exact Mass286.96
IUPAC Name5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
SMILESO=C=NC1(c2c(O)c(O)cc(Br)c2F)CC1
InChIInChI=1S/C10H7BrFNO3/c11-5-3-6(15)9(16)7(8(5)12)10(1-2-10)13-4-14/h3,15-16H,1-2H2
InChIKeyZJNDJLZHSMPGJS-UHFFFAOYSA-N
XLogP2.32
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.07
LogP ≤ 52.32
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'}

Analyze 5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-5-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485980
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373
1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene
CID 117333519
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485983
5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117428131
5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
CID 117479756
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117490227
3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117493014
2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887
4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117324273

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol?
The IUPAC name of 5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol (CID 117464546) is 5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol.
What is the SMILES notation for 5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol?
The canonical SMILES for 5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol is O=C=NC1(c2c(O)c(O)cc(Br)c2F)CC1.
What is the InChIKey of 5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol?
The InChIKey is ZJNDJLZHSMPGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO3/c11-5-3-6(15)9(16)7(8(5)12)10(1-2-10)13-4-14/h3,15-16H,1-2H2.
What are the key properties of 5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol?
5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol has a molecular weight of 288.07 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol is sourced from PubChem (CID 117464546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).