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

C8H5ClN4O3S — CID 62101792

IUPAC1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cccn1Cc1nnsc1Cl
InChIInChI=1S/C8H5ClN4O3S/c9-7-5(10-11-17-7)4-12-3-1-2-6(8(12)14)13(15)16/h1-3H,4H2
InChIKeyTVJXRGRCGCEAFD-UHFFFAOYSA-N
MW272.67 g/mol
LogP1.31
Rot. Bonds3

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

1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one (PubChem CID 62101792) 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-2-one.

Molecular Properties

Compound Name1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
PubChem CID62101792
Molecular FormulaC8H5ClN4O3S
Molecular Weight272.67 g/mol
Exact Mass271.98
IUPAC Name1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cccn1Cc1nnsc1Cl
InChIInChI=1S/C8H5ClN4O3S/c9-7-5(10-11-17-7)4-12-3-1-2-6(8(12)14)13(15)16/h1-3H,4H2
InChIKeyTVJXRGRCGCEAFD-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]-5-nitropyridin-2-one
CID 33757382
1-[(5-Chlorothiadiazol-4-yl)methyl]pyridin-2-one
CID 43407902
1-[(5-Chlorothiadiazol-4-yl)methyl]-6-methylpyridin-2-one
CID 60876232
5-Bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
CID 61227541
1-[(5-Aminothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
CID 62195226
1-[(5-Aminothiadiazol-4-yl)methyl]-5-nitropyridin-2-one
CID 62207143
1-[(5-Chlorothiadiazol-4-yl)methyl]-3-methylpyridin-2-one
CID 63172775
1-[(5-Chlorothiadiazol-4-yl)methyl]-4-methyl-3-nitropyridin-2-one
CID 71969977
1-[(5-Chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one
CID 79356156
1-[(5-Chlorothiadiazol-4-yl)methyl]-3-nitropyridin-4-one
CID 80602075
3-Bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one
CID 113253966
3-Bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one
CID 113411892

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one (CID 62101792) is 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])cccn1Cc1nnsc1Cl.
What is the InChIKey of 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
The InChIKey is TVJXRGRCGCEAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O3S/c9-7-5(10-11-17-7)4-12-3-1-2-6(8(12)14)13(15)16/h1-3H,4H2.
What are the key properties of 1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-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-2-one is sourced from PubChem (CID 62101792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).