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

C8H6BrN5O3S — CID 113359331

IUPAC1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one
SMILESNc1snnc1Cn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6BrN5O3S/c9-4-1-13(2-5-8(10)18-12-11-5)3-6(7(4)15)14(16)17/h1,3H,2,10H2
InChIKeyRTUKGTAQZJHNAY-UHFFFAOYSA-N
MW332.14 g/mol
LogP1.00
Rot. Bonds3

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

1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one (PubChem CID 113359331) has the molecular formula C8H6BrN5O3S and a molecular weight of 332.14 g/mol. Its IUPAC name is 1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one.

Molecular Properties

Compound Name1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one
PubChem CID113359331
Molecular FormulaC8H6BrN5O3S
Molecular Weight332.14 g/mol
Exact Mass330.94
IUPAC Name1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one
SMILESNc1snnc1Cn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6BrN5O3S/c9-4-1-13(2-5-8(10)18-12-11-5)3-6(7(4)15)14(16)17/h1,3H,2,10H2
InChIKeyRTUKGTAQZJHNAY-UHFFFAOYSA-N
XLogP1.00
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one?
The IUPAC name of 1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one (CID 113359331) is 1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one.
What is the SMILES notation for 1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one?
The canonical SMILES for 1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one is Nc1snnc1Cn1cc(Br)c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one?
The InChIKey is RTUKGTAQZJHNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN5O3S/c9-4-1-13(2-5-8(10)18-12-11-5)3-6(7(4)15)14(16)17/h1,3H,2,10H2.
What are the key properties of 1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one?
1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one has a molecular weight of 332.14 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-one is sourced from PubChem (CID 113359331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).