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

C13H12N6O5 — CID 6865283

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N6O5/c20-11(6-5-9-12(21)15-13(22)18-16-9)17-14-7-8-3-1-2-4-10(8)19(23)24/h1-4,7H,5-6H2,(H,17,20)(H2,15,18,21,22)/b14-7+
InChIKeyMVPJGKIBTHQHRB-VGOFMYFVSA-N
MW332.28 g/mol
LogP-0.55
Rot. Bonds6

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

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide (PubChem CID 6865283) has the molecular formula C13H12N6O5 and a molecular weight of 332.28 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide
PubChem CID6865283
Molecular FormulaC13H12N6O5
Molecular Weight332.28 g/mol
Exact Mass332.09
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N6O5/c20-11(6-5-9-12(21)15-13(22)18-16-9)17-14-7-8-3-1-2-4-10(8)19(23)24/h1-4,7H,5-6H2,(H,17,20)(H2,15,18,21,22)/b14-7+
InChIKeyMVPJGKIBTHQHRB-VGOFMYFVSA-N
XLogP-0.55
TPSA163.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
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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Related Compounds

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide
CID 110511498
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 110511469
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
CID 6863885
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110511471
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 6863881
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 136787372
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 1183126
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136787367
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 6863854

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide (CID 6865283) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide is O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide?
The InChIKey is MVPJGKIBTHQHRB-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N6O5/c20-11(6-5-9-12(21)15-13(22)18-16-9)17-14-7-8-3-1-2-4-10(8)19(23)24/h1-4,7H,5-6H2,(H,17,20)(H2,15,18,21,22)/b14-7+.
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide has a molecular weight of 332.28 g/mol, XLogP of -0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 6865283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).