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

C8H5ClN4O3S — CID 80602075

IUPAC1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one
SMILESO=c1ccn(Cc2nnsc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5ClN4O3S/c9-8-5(10-11-17-8)3-12-2-1-7(14)6(4-12)13(15)16/h1-2,4H,3H2
InChIKeyJDMZTFLMJMCUFR-UHFFFAOYSA-N
MW272.67 g/mol
LogP1.31
Rot. Bonds3

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

1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one (PubChem CID 80602075) has the molecular formula C8H5ClN4O3S and a molecular weight of 272.67 g/mol. Its IUPAC name is 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one
PubChem CID80602075
Molecular FormulaC8H5ClN4O3S
Molecular Weight272.67 g/mol
Exact Mass271.98
IUPAC Name1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one
SMILESO=c1ccn(Cc2nnsc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5ClN4O3S/c9-8-5(10-11-17-8)3-12-2-1-7(14)6(4-12)13(15)16/h1-2,4H,3H2
InChIKeyJDMZTFLMJMCUFR-UHFFFAOYSA-N
XLogP1.31
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.67
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[(5-Chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
CID 62101792
1-[(5-Chlorothiadiazol-4-yl)methyl]pyridin-4-one
CID 62879653
1-[(5-Aminothiadiazol-4-yl)methyl]-3-nitropyridin-4-one
CID 82994238
3-Bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-4-one
CID 112699874

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one (CID 80602075) is 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one is O=c1ccn(Cc2nnsc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one?
The InChIKey is JDMZTFLMJMCUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O3S/c9-8-5(10-11-17-8)3-12-2-1-7(14)6(4-12)13(15)16/h1-2,4H,3H2.
What are the key properties of 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one?
1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one has a molecular weight of 272.67 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one is sourced from PubChem (CID 80602075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).