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

C11H9BrN4O3 — CID 155646201

IUPAC5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one
SMILESCn1cc(Br)nc(Nc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C11H9BrN4O3/c1-15-6-9(12)14-10(11(15)17)13-7-3-2-4-8(5-7)16(18)19/h2-6H,1H3,(H,13,14)
InChIKeyVHCQAELOTVYXOV-UHFFFAOYSA-N
MW325.12 g/mol
LogP2.19
Rot. Bonds3

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

5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one (PubChem CID 155646201) has the molecular formula C11H9BrN4O3 and a molecular weight of 325.12 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one
PubChem CID155646201
Molecular FormulaC11H9BrN4O3
Molecular Weight325.12 g/mol
Exact Mass323.99
IUPAC Name5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one
SMILESCn1cc(Br)nc(Nc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C11H9BrN4O3/c1-15-6-9(12)14-10(11(15)17)13-7-3-2-4-8(5-7)16(18)19/h2-6H,1H3,(H,13,14)
InChIKeyVHCQAELOTVYXOV-UHFFFAOYSA-N
XLogP2.19
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 52.19
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-(4-methyl-3-nitroanilino)pyrazin-2-one
CID 172525035
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
CID 170777288
9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 58357430
5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 171352788
2,6-dichloro-5-fluoro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 90244579
N-(3-nitrophenyl)quinazolin-4-amine;hydrochloride
CID 2789328
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine
CID 123756354
2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-(3-nitrophenyl)pyrimidin-4-amine
CID 8668786
1-(3-nitroanilino)propan-2-one
CID 141021170
7-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)-1,5-naphthyridin-2-amine
CID 90288925
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one?
The IUPAC name of 5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one (CID 155646201) is 5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one.
What is the SMILES notation for 5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one?
The canonical SMILES for 5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one is Cn1cc(Br)nc(Nc2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one?
The InChIKey is VHCQAELOTVYXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3/c1-15-6-9(12)14-10(11(15)17)13-7-3-2-4-8(5-7)16(18)19/h2-6H,1H3,(H,13,14).
What are the key properties of 5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one?
5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one has a molecular weight of 325.12 g/mol, XLogP of 2.19, 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-(3-nitroanilino)pyrazin-2-one is sourced from PubChem (CID 155646201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).