1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one

C9H9N5O3S — CID 55046625

IUPAC1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one
SMILESCNc1snnc1Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C9H9N5O3S/c1-10-9-7(11-12-18-9)5-13-4-6(14(16)17)2-3-8(13)15/h2-4,10H,5H2,1H3
InChIKeyGMKWNPMQQBBCLR-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.70
Rot. Bonds4

About 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one

1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one (PubChem CID 55046625) has the molecular formula C9H9N5O3S and a molecular weight of 267.27 g/mol. Its IUPAC name is 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one
PubChem CID55046625
Molecular FormulaC9H9N5O3S
Molecular Weight267.27 g/mol
Exact Mass267.04
IUPAC Name1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one
SMILESCNc1snnc1Cn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C9H9N5O3S/c1-10-9-7(11-12-18-9)5-13-4-6(14(16)17)2-3-8(13)15/h2-4,10H,5H2,1H3
InChIKeyGMKWNPMQQBBCLR-UHFFFAOYSA-N
XLogP0.70
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.70
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-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one (CID 55046625) is 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one is CNc1snnc1Cn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one?
The InChIKey is GMKWNPMQQBBCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3S/c1-10-9-7(11-12-18-9)5-13-4-6(14(16)17)2-3-8(13)15/h2-4,10H,5H2,1H3.
What are the key properties of 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one?
1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one has a molecular weight of 267.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 55046625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).