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

C9H6BrClN4O3S — CID 113411892

IUPAC3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1c([N+](=O)[O-])cn(Cc2nnsc2Cl)c(=O)c1Br
InChIInChI=1S/C9H6BrClN4O3S/c1-4-6(15(17)18)3-14(9(16)7(4)10)2-5-8(11)19-13-12-5/h3H,2H2,1H3
InChIKeyMNGWDTJLVJUFKN-UHFFFAOYSA-N
MW365.60 g/mol
LogP2.38
Rot. Bonds3

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

3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one (PubChem CID 113411892) has the molecular formula C9H6BrClN4O3S and a molecular weight of 365.60 g/mol. Its IUPAC name is 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one
PubChem CID113411892
Molecular FormulaC9H6BrClN4O3S
Molecular Weight365.60 g/mol
Exact Mass363.90
IUPAC Name3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1c([N+](=O)[O-])cn(Cc2nnsc2Cl)c(=O)c1Br
InChIInChI=1S/C9H6BrClN4O3S/c1-4-6(15(17)18)3-14(9(16)7(4)10)2-5-8(11)19-13-12-5/h3H,2H2,1H3
InChIKeyMNGWDTJLVJUFKN-UHFFFAOYSA-N
XLogP2.38
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.60
LogP ≤ 52.38
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]-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one (CID 113411892) is 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one is Cc1c([N+](=O)[O-])cn(Cc2nnsc2Cl)c(=O)c1Br.
What is the InChIKey of 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one?
The InChIKey is MNGWDTJLVJUFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN4O3S/c1-4-6(15(17)18)3-14(9(16)7(4)10)2-5-8(11)19-13-12-5/h3H,2H2,1H3.
What are the key properties of 3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one?
3-bromo-1-[(5-chlorothiadiazol-4-yl)methyl]-4-methyl-5-nitropyridin-2-one has a molecular weight of 365.60 g/mol, XLogP of 2.38, 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]-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 113411892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).