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

C8H4BrClN4O3S — CID 113253966

IUPAC3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one
SMILESO=c1c(Br)cc([N+](=O)[O-])cn1Cc1nnsc1Cl
InChIInChI=1S/C8H4BrClN4O3S/c9-5-1-4(14(16)17)2-13(8(5)15)3-6-7(10)18-12-11-6/h1-2H,3H2
InChIKeyJHRBRKNMEJBATP-UHFFFAOYSA-N
MW351.57 g/mol
LogP2.07
Rot. Bonds3

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

3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one (PubChem CID 113253966) has the molecular formula C8H4BrClN4O3S and a molecular weight of 351.57 g/mol. Its IUPAC name is 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one
PubChem CID113253966
Molecular FormulaC8H4BrClN4O3S
Molecular Weight351.57 g/mol
Exact Mass349.89
IUPAC Name3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one
SMILESO=c1c(Br)cc([N+](=O)[O-])cn1Cc1nnsc1Cl
InChIInChI=1S/C8H4BrClN4O3S/c9-5-1-4(14(16)17)2-13(8(5)15)3-6-7(10)18-12-11-6/h1-2H,3H2
InChIKeyJHRBRKNMEJBATP-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one (CID 113253966) is 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one is O=c1c(Br)cc([N+](=O)[O-])cn1Cc1nnsc1Cl.
What is the InChIKey of 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one?
The InChIKey is JHRBRKNMEJBATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClN4O3S/c9-5-1-4(14(16)17)2-13(8(5)15)3-6-7(10)18-12-11-6/h1-2H,3H2.
What are the key properties of 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one?
3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-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 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 113253966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).