3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one

C8H7BrN6O3S — CID 113359336

IUPAC3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one
SMILESNNc1snnc1Cn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7BrN6O3S/c9-4-1-14(3-6(7(4)16)15(17)18)2-5-8(11-10)19-13-12-5/h1,3,11H,2,10H2
InChIKeyMOIIVROVUDGGOT-UHFFFAOYSA-N
MW347.15 g/mol
LogP0.70
Rot. Bonds4

About 3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one

3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one (PubChem CID 113359336) has the molecular formula C8H7BrN6O3S and a molecular weight of 347.15 g/mol. Its IUPAC name is 3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one.

Molecular Properties

Compound Name3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one
PubChem CID113359336
Molecular FormulaC8H7BrN6O3S
Molecular Weight347.15 g/mol
Exact Mass345.95
IUPAC Name3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one
SMILESNNc1snnc1Cn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7BrN6O3S/c9-4-1-14(3-6(7(4)16)15(17)18)2-5-8(11-10)19-13-12-5/h1,3,11H,2,10H2
InChIKeyMOIIVROVUDGGOT-UHFFFAOYSA-N
XLogP0.70
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one?
The IUPAC name of 3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one (CID 113359336) is 3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one.
What is the SMILES notation for 3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one?
The canonical SMILES for 3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one is NNc1snnc1Cn1cc(Br)c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one?
The InChIKey is MOIIVROVUDGGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN6O3S/c9-4-1-14(3-6(7(4)16)15(17)18)2-5-8(11-10)19-13-12-5/h1,3,11H,2,10H2.
What are the key properties of 3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one?
3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one has a molecular weight of 347.15 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(5-hydrazinylthiadiazol-4-yl)methyl]-5-nitropyridin-4-one is sourced from PubChem (CID 113359336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).