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

C8H4BrClN4O3S — CID 61227541

IUPAC5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1Cc1nnsc1Cl
InChIInChI=1S/C8H4BrClN4O3S/c9-4-1-6(14(16)17)8(15)13(2-4)3-5-7(10)18-12-11-5/h1-2H,3H2
InChIKeyVLBWGIKKOXTZFI-UHFFFAOYSA-N
MW351.57 g/mol
LogP2.07
Rot. Bonds3

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

5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one (PubChem CID 61227541) has the molecular formula C8H4BrClN4O3S and a molecular weight of 351.57 g/mol. Its IUPAC name is 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
PubChem CID61227541
Molecular FormulaC8H4BrClN4O3S
Molecular Weight351.57 g/mol
Exact Mass349.89
IUPAC Name5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1Cc1nnsc1Cl
InChIInChI=1S/C8H4BrClN4O3S/c9-4-1-6(14(16)17)8(15)13(2-4)3-5-7(10)18-12-11-5/h1-2H,3H2
InChIKeyVLBWGIKKOXTZFI-UHFFFAOYSA-N
XLogP2.07
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.57
LogP ≤ 52.07
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
5-Bromo-1-[(5-chlorothiadiazol-4-yl)methyl]pyridin-2-one
CID 43408008
1-[(5-Chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one
CID 62101792
1-[(5-Aminothiadiazol-4-yl)methyl]-5-bromo-3-nitropyridin-2-one
CID 62194178
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
5-Bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-methylpyridin-2-one
CID 83130001
3,5-Dibromo-1-[(5-chlorothiadiazol-4-yl)methyl]pyridin-2-one
CID 104438715
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
1-[(5-Aminothiadiazol-4-yl)methyl]-3-bromo-5-nitropyridin-2-one
CID 113420337
3-Bromo-1-[(5-chlorothiadiazol-4-yl)methyl]pyridin-2-one
CID 114760486

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one (CID 61227541) is 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])cc(Br)cn1Cc1nnsc1Cl.
What is the InChIKey of 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
The InChIKey is VLBWGIKKOXTZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClN4O3S/c9-4-1-6(14(16)17)8(15)13(2-4)3-5-7(10)18-12-11-5/h1-2H,3H2.
What are the key properties of 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one?
5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one has a molecular weight of 351.57 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-3-nitropyridin-2-one is sourced from PubChem (CID 61227541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).