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

C8H8N6O3S — CID 62245985

IUPAC1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one
SMILESNNc1snnc1Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C8H8N6O3S/c9-10-7-5(11-12-18-7)4-13-3-1-2-6(8(13)15)14(16)17/h1-3,10H,4,9H2
InChIKeyWKTJNKHAAPEIMZ-UHFFFAOYSA-N
MW268.26 g/mol
LogP-0.06
Rot. Bonds4

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

1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one (PubChem CID 62245985) has the molecular formula C8H8N6O3S and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one
PubChem CID62245985
Molecular FormulaC8H8N6O3S
Molecular Weight268.26 g/mol
Exact Mass268.04
IUPAC Name1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one
SMILESNNc1snnc1Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C8H8N6O3S/c9-10-7-5(11-12-18-7)4-13-3-1-2-6(8(13)15)14(16)17/h1-3,10H,4,9H2
InChIKeyWKTJNKHAAPEIMZ-UHFFFAOYSA-N
XLogP-0.06
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 5-0.06
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 1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one (CID 62245985) is 1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one is NNc1snnc1Cn1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of 1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
The InChIKey is WKTJNKHAAPEIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O3S/c9-10-7-5(11-12-18-7)4-13-3-1-2-6(8(13)15)14(16)17/h1-3,10H,4,9H2.
What are the key properties of 1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one has a molecular weight of 268.26 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62245985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).