1-bromo-1-cyano-3-hydroxyurea

C2H2BrN3O2 — CID 154480945

IUPAC1-bromo-1-cyano-3-hydroxyurea
SMILESN#CN(Br)C(=O)NO
InChIInChI=1S/C2H2BrN3O2/c3-6(1-4)2(7)5-8/h8H,(H,5,7)
InChIKeyWBKPIOAGRPTPJI-UHFFFAOYSA-N
MW179.96 g/mol
LogP0.18
Rot. Bonds

About 1-bromo-1-cyano-3-hydroxyurea

1-bromo-1-cyano-3-hydroxyurea (PubChem CID 154480945) has the molecular formula C2H2BrN3O2 and a molecular weight of 179.96 g/mol. Its IUPAC name is 1-bromo-1-cyano-3-hydroxyurea.

Molecular Properties

Compound Name1-bromo-1-cyano-3-hydroxyurea
PubChem CID154480945
Molecular FormulaC2H2BrN3O2
Molecular Weight179.96 g/mol
Exact Mass178.93
IUPAC Name1-bromo-1-cyano-3-hydroxyurea
SMILESN#CN(Br)C(=O)NO
InChIInChI=1S/C2H2BrN3O2/c3-6(1-4)2(7)5-8/h8H,(H,5,7)
InChIKeyWBKPIOAGRPTPJI-UHFFFAOYSA-N
XLogP0.18
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.96
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-cyano-3-hydroxyurea?
The IUPAC name of 1-bromo-1-cyano-3-hydroxyurea (CID 154480945) is 1-bromo-1-cyano-3-hydroxyurea.
What is the SMILES notation for 1-bromo-1-cyano-3-hydroxyurea?
The canonical SMILES for 1-bromo-1-cyano-3-hydroxyurea is N#CN(Br)C(=O)NO.
What is the InChIKey of 1-bromo-1-cyano-3-hydroxyurea?
The InChIKey is WBKPIOAGRPTPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2BrN3O2/c3-6(1-4)2(7)5-8/h8H,(H,5,7).
What are the key properties of 1-bromo-1-cyano-3-hydroxyurea?
1-bromo-1-cyano-3-hydroxyurea has a molecular weight of 179.96 g/mol, XLogP of 0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-cyano-3-hydroxyurea is sourced from PubChem (CID 154480945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).