1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one

C8H7N5O3S — CID 62195226

IUPAC1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
SMILESNc1snnc1Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C8H7N5O3S/c9-7-5(10-11-17-7)4-12-3-1-2-6(8(12)14)13(15)16/h1-3H,4,9H2
InChIKeyHQPHNDFPXIODNW-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.24
Rot. Bonds3

About 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one

1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one (PubChem CID 62195226) has the molecular formula C8H7N5O3S and a molecular weight of 253.24 g/mol. Its IUPAC name is 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
PubChem CID62195226
Molecular FormulaC8H7N5O3S
Molecular Weight253.24 g/mol
Exact Mass253.03
IUPAC Name1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
SMILESNc1snnc1Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C8H7N5O3S/c9-7-5(10-11-17-7)4-12-3-1-2-6(8(12)14)13(15)16/h1-3H,4,9H2
InChIKeyHQPHNDFPXIODNW-UHFFFAOYSA-N
XLogP0.24
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.24
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-nitropyridin-2-one?
The IUPAC name of 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one (CID 62195226) is 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one is Nc1snnc1Cn1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
The InChIKey is HQPHNDFPXIODNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3S/c9-7-5(10-11-17-7)4-12-3-1-2-6(8(12)14)13(15)16/h1-3H,4,9H2.
What are the key properties of 1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
1-[(5-aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one has a molecular weight of 253.24 g/mol, XLogP of 0.24, 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-nitropyridin-2-one is sourced from PubChem (CID 62195226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).