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

C11H9N7O6 — CID 135533754

IUPAC3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)[nH]c1=O
InChIInChI=1S/C11H9N7O6/c1-5-10(20)13-11(16-14-5)15-12-4-6-2-7(17(21)22)3-8(9(6)19)18(23)24/h2-4,19H,1H3,(H2,13,15,16,20)/b12-4+
InChIKeyRRVPSFRBWPECFX-UUILKARUSA-N
MW335.24 g/mol
LogP0.44
Rot. Bonds5

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

3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135533754) has the molecular formula C11H9N7O6 and a molecular weight of 335.24 g/mol. Its IUPAC name is 3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135533754
Molecular FormulaC11H9N7O6
Molecular Weight335.24 g/mol
Exact Mass335.06
IUPAC Name3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)[nH]c1=O
InChIInChI=1S/C11H9N7O6/c1-5-10(20)13-11(16-14-5)15-12-4-6-2-7(17(21)22)3-8(9(6)19)18(23)24/h2-4,19H,1H3,(H2,13,15,16,20)/b12-4+
InChIKeyRRVPSFRBWPECFX-UUILKARUSA-N
XLogP0.44
TPSA189.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135533754) is 3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)[nH]c1=O.
What is the InChIKey of 3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is RRVPSFRBWPECFX-UUILKARUSA-N. The full InChI is InChI=1S/C11H9N7O6/c1-5-10(20)13-11(16-14-5)15-12-4-6-2-7(17(21)22)3-8(9(6)19)18(23)24/h2-4,19H,1H3,(H2,13,15,16,20)/b12-4+.
What are the key properties of 3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 335.24 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135533754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).