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

C11H10N6O4 — CID 135412208

IUPAC5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCc1n[nH]c(=O)nc1N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N6O4/c1-6-10(13-11(19)16-14-6)15-12-5-7-2-3-9(18)8(4-7)17(20)21/h2-5,18H,1H3,(H2,13,15,16,19)/b12-5+
InChIKeyDUOSWBXWWPCBTG-LFYBBSHMSA-N
MW290.24 g/mol
LogP0.53
Rot. Bonds4

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

5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 135412208) has the molecular formula C11H10N6O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID135412208
Molecular FormulaC11H10N6O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCc1n[nH]c(=O)nc1N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N6O4/c1-6-10(13-11(19)16-14-6)15-12-5-7-2-3-9(18)8(4-7)17(20)21/h2-5,18H,1H3,(H2,13,15,16,19)/b12-5+
InChIKeyDUOSWBXWWPCBTG-LFYBBSHMSA-N
XLogP0.53
TPSA146.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Related Compounds

3-Nitro-4-methoxybenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
CID 9582729
4-Hydroxy-3-nitrobenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135425004
(Z)-4-chloro-5-(2-(4-hydroxy-3-nitrobenzylidene)hydrazinyl)pyridazin-3(2H)-one
CID 135412280
4-chloro-5-[(2E)-2-(4-hydroxy-3-nitrobenzylidene)hydrazinyl]pyridazin-3-ol
CID 135651244
1,2-bis[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]guanidine
CID 137175139
5-(4-Hydroxy-3-nitro-phenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 4359419
1,2-bis[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]guanidine
CID 136313146
5-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 3810916
4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]-2-nitrophenol
CID 135730446
4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-2-nitrophenol
CID 135730447
4-[(Z)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-2-nitrophenol
CID 135754996
4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-2-nitrophenol
CID 135754997

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (CID 135412208) is 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is Cc1n[nH]c(=O)nc1N/N=C/c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is DUOSWBXWWPCBTG-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H10N6O4/c1-6-10(13-11(19)16-14-6)15-12-5-7-2-3-9(18)8(4-7)17(20)21/h2-5,18H,1H3,(H2,13,15,16,19)/b12-5+.
What are the key properties of 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one has a molecular weight of 290.24 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 135412208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).