(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide

C13H13N7O6 — CID 135750550

IUPAC(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide
SMILESC[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N7O6/c1-6(15-10-12(23)16-13(24)19-17-10)11(22)18-14-5-7-2-3-9(21)8(4-7)20(25)26/h2-6,21H,1H3,(H,15,17)(H,18,22)(H2,16,19,23,24)/b14-5+/t6-/m1/s1
InChIKeyRYJVUXZLNMOUIL-DXOCJUPFSA-N
MW363.29 g/mol
LogP-0.98
Rot. Bonds6

About (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide

(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide (PubChem CID 135750550) has the molecular formula C13H13N7O6 and a molecular weight of 363.29 g/mol. Its IUPAC name is (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide
PubChem CID135750550
Molecular FormulaC13H13N7O6
Molecular Weight363.29 g/mol
Exact Mass363.09
IUPAC Name(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide
SMILESC[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N7O6/c1-6(15-10-12(23)16-13(24)19-17-10)11(22)18-14-5-7-2-3-9(21)8(4-7)20(25)26/h2-6,21H,1H3,(H,15,17)(H,18,22)(H2,16,19,23,24)/b14-5+/t6-/m1/s1
InChIKeyRYJVUXZLNMOUIL-DXOCJUPFSA-N
XLogP-0.98
TPSA195.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 5392914
2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
CID 136803489
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-iodophenyl)methylideneamino]propanamide
CID 2789027
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 137156037
(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135851693
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511668
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-methyloxamide
CID 135813962
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-methyloxamide
CID 135813963
N-(2-fluorophenyl)-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylpropanediamide
CID 135607564
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide
CID 135805022
N-(2-fluorophenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylpropanediamide
CID 4675786

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide (CID 135750550) is (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide is C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
The InChIKey is RYJVUXZLNMOUIL-DXOCJUPFSA-N. The full InChI is InChI=1S/C13H13N7O6/c1-6(15-10-12(23)16-13(24)19-17-10)11(22)18-14-5-7-2-3-9(21)8(4-7)20(25)26/h2-6,21H,1H3,(H,15,17)(H,18,22)(H2,16,19,23,24)/b14-5+/t6-/m1/s1.
What are the key properties of (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide has a molecular weight of 363.29 g/mol, XLogP of -0.98, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 135750550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).