6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C11H10N6O3 — CID 135454376

IUPAC6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C11H10N6O3/c1-7-10(18)13-11(16-14-7)15-12-6-8-4-2-3-5-9(8)17(19)20/h2-6H,1H3,(H2,13,15,16,18)/b12-6+
InChIKeyMDKPPXFRKFDTJY-WUXMJOGZSA-N
MW274.24 g/mol
LogP0.83
Rot. Bonds4

About 6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135454376) has the molecular formula C11H10N6O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135454376
Molecular FormulaC11H10N6O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C11H10N6O3/c1-7-10(18)13-11(16-14-7)15-12-6-8-4-2-3-5-9(8)17(19)20/h2-6H,1H3,(H2,13,15,16,18)/b12-6+
InChIKeyMDKPPXFRKFDTJY-WUXMJOGZSA-N
XLogP0.83
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135454376) is 6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]c1=O.
What is the InChIKey of 6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is MDKPPXFRKFDTJY-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H10N6O3/c1-7-10(18)13-11(16-14-7)15-12-6-8-4-2-3-5-9(8)17(19)20/h2-6H,1H3,(H2,13,15,16,18)/b12-6+.
What are the key properties of 6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 274.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135454376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).