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

C9H7ClN4O3S — CID 79356156

IUPAC1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(Cc2nnsc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN4O3S/c1-5-2-8(15)13(4-7(5)14(16)17)3-6-9(10)18-12-11-6/h2,4H,3H2,1H3
InChIKeyPBVQIRGOJVEWBM-UHFFFAOYSA-N
MW286.70 g/mol
LogP1.62
Rot. Bonds3

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

1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one (PubChem CID 79356156) has the molecular formula C9H7ClN4O3S and a molecular weight of 286.70 g/mol. Its IUPAC name is 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one
PubChem CID79356156
Molecular FormulaC9H7ClN4O3S
Molecular Weight286.70 g/mol
Exact Mass285.99
IUPAC Name1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(Cc2nnsc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN4O3S/c1-5-2-8(15)13(4-7(5)14(16)17)3-6-9(10)18-12-11-6/h2,4H,3H2,1H3
InChIKeyPBVQIRGOJVEWBM-UHFFFAOYSA-N
XLogP1.62
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.70
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one (CID 79356156) is 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one is Cc1cc(=O)n(Cc2nnsc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one?
The InChIKey is PBVQIRGOJVEWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O3S/c1-5-2-8(15)13(4-7(5)14(16)17)3-6-9(10)18-12-11-6/h2,4H,3H2,1H3.
What are the key properties of 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one?
1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one has a molecular weight of 286.70 g/mol, XLogP of 1.62, 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]-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 79356156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).