5-bromo-2-isocyanopyridin-3-ol

C6H3BrN2O — CID 166591336

IUPAC5-bromo-2-isocyanopyridin-3-ol
SMILES[C-]#[N+]c1ncc(Br)cc1O
InChIInChI=1S/C6H3BrN2O/c1-8-6-5(10)2-4(7)3-9-6/h2-3,10H
InChIKeyHBDFTVBJTZPBNH-UHFFFAOYSA-N
MW199.01 g/mol
LogP2.10
Rot. Bonds

About 5-bromo-2-isocyanopyridin-3-ol

5-bromo-2-isocyanopyridin-3-ol (PubChem CID 166591336) has the molecular formula C6H3BrN2O and a molecular weight of 199.01 g/mol. Its IUPAC name is 5-bromo-2-isocyanopyridin-3-ol.

Molecular Properties

Compound Name5-bromo-2-isocyanopyridin-3-ol
PubChem CID166591336
Molecular FormulaC6H3BrN2O
Molecular Weight199.01 g/mol
Exact Mass197.94
IUPAC Name5-bromo-2-isocyanopyridin-3-ol
SMILES[C-]#[N+]c1ncc(Br)cc1O
InChIInChI=1S/C6H3BrN2O/c1-8-6-5(10)2-4(7)3-9-6/h2-3,10H
InChIKeyHBDFTVBJTZPBNH-UHFFFAOYSA-N
XLogP2.10
TPSA37.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.01
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-isocyanopyridin-3-ol?
The IUPAC name of 5-bromo-2-isocyanopyridin-3-ol (CID 166591336) is 5-bromo-2-isocyanopyridin-3-ol.
What is the SMILES notation for 5-bromo-2-isocyanopyridin-3-ol?
The canonical SMILES for 5-bromo-2-isocyanopyridin-3-ol is [C-]#[N+]c1ncc(Br)cc1O.
What is the InChIKey of 5-bromo-2-isocyanopyridin-3-ol?
The InChIKey is HBDFTVBJTZPBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O/c1-8-6-5(10)2-4(7)3-9-6/h2-3,10H.
What are the key properties of 5-bromo-2-isocyanopyridin-3-ol?
5-bromo-2-isocyanopyridin-3-ol has a molecular weight of 199.01 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-isocyanopyridin-3-ol is sourced from PubChem (CID 166591336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).