1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione

C12H12N4O4 — CID 62929272

IUPAC1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2cc([N+](=O)[O-])ccc2N)c(=O)c1=O
InChIInChI=1S/C12H12N4O4/c1-14-4-5-15(12(18)11(14)17)7-8-6-9(16(19)20)2-3-10(8)13/h2-6H,7,13H2,1H3
InChIKeyXJQGYWDIUJIGFS-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.09
Rot. Bonds3

About 1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione

1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione (PubChem CID 62929272) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
PubChem CID62929272
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(Cc2cc([N+](=O)[O-])ccc2N)c(=O)c1=O
InChIInChI=1S/C12H12N4O4/c1-14-4-5-15(12(18)11(14)17)7-8-6-9(16(19)20)2-3-10(8)13/h2-6H,7,13H2,1H3
InChIKeyXJQGYWDIUJIGFS-UHFFFAOYSA-N
XLogP0.09
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione (CID 62929272) is 1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione is Cn1ccn(Cc2cc([N+](=O)[O-])ccc2N)c(=O)c1=O.
What is the InChIKey of 1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione?
The InChIKey is XJQGYWDIUJIGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-14-4-5-15(12(18)11(14)17)7-8-6-9(16(19)20)2-3-10(8)13/h2-6H,7,13H2,1H3.
What are the key properties of 1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione?
1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione has a molecular weight of 276.25 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 62929272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).