5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one

C12H11BrN4O3 — CID 172525035

IUPAC5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one
SMILESCc1ccc(Nc2nc(Br)cn(C)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11BrN4O3/c1-7-3-4-8(5-9(7)17(19)20)14-11-12(18)16(2)6-10(13)15-11/h3-6H,1-2H3,(H,14,15)
InChIKeyVLXJKJFMIULUSF-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.50
Rot. Bonds3

About 5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one

5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one (PubChem CID 172525035) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one
PubChem CID172525035
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one
SMILESCc1ccc(Nc2nc(Br)cn(C)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11BrN4O3/c1-7-3-4-8(5-9(7)17(19)20)14-11-12(18)16(2)6-10(13)15-11/h3-6H,1-2H3,(H,14,15)
InChIKeyVLXJKJFMIULUSF-UHFFFAOYSA-N
XLogP2.50
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one
CID 155646201
5-bromo-3-(4-fluoro-3-nitrosoanilino)-1-methylpyrazin-2-one
CID 88945908
5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine
CID 66342408
5-bromo-6-methyl-N-(4-methyl-3-nitrophenyl)pyridin-2-amine
CID 114047534
1-methyl-N-(4-methyl-3-nitrophenyl)pyrazol-3-amine
CID 79779512
tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]isoindole-2-carboxylate
CID 67016262
4-bromo-1-methyl-N-(4-methyl-3-nitrophenyl)pyrrole-2-carboxamide
CID 43411085
5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one
CID 136970951
5-bromo-1-methyl-3-(4-piperidin-4-ylanilino)pyrazin-2-one
CID 58043745
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
CID 63462334
4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
CID 170118098

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one?
The IUPAC name of 5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one (CID 172525035) is 5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one.
What is the SMILES notation for 5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one?
The canonical SMILES for 5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one is Cc1ccc(Nc2nc(Br)cn(C)c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one?
The InChIKey is VLXJKJFMIULUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-7-3-4-8(5-9(7)17(19)20)14-11-12(18)16(2)6-10(13)15-11/h3-6H,1-2H3,(H,14,15).
What are the key properties of 5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one?
5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one has a molecular weight of 339.15 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-(4-methyl-3-nitroanilino)pyrazin-2-one is sourced from PubChem (CID 172525035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).