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

C13H13N7O7 — CID 136787372

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

N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (PubChem CID 136787372) has the molecular formula C13H13N7O7 and a molecular weight of 379.29 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.

Molecular Properties

• Compound Name: N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
• PubChem CID: 136787372
• Molecular Formula: C13H13N7O7
• Molecular Weight: 379.29 g/mol
• Exact Mass: 379.09
• IUPAC Name: N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
• SMILES: O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cc([N+](=O)[O-])c(O)cc1O
• InChI: InChI=1S/C13H13N7O7/c21-8-4-9(22)7(20(26)27)3-6(8)5-15-17-10(23)1-2-14-11-12(24)16-13(25)19-18-11/h3-5,21-22H,1-2H2,(H,14,18)(H,17,23)(H2,16,19,24,25)/b15-5+
• InChIKey: UVPWIRHTWVABIA-PJQLUOCWSA-N
• XLogP: -1.27
• TPSA: 215.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.29
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?

The IUPAC name of N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (CID 136787372) is N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.

What is the SMILES notation for N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?

The canonical SMILES for N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cc([N+](=O)[O-])c(O)cc1O.

What is the InChIKey of N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?

The InChIKey is UVPWIRHTWVABIA-PJQLUOCWSA-N. The full InChI is InChI=1S/C13H13N7O7/c21-8-4-9(22)7(20(26)27)3-6(8)5-15-17-10(23)1-2-14-11-12(24)16-13(25)19-18-11/h3-5,21-22H,1-2H2,(H,14,18)(H,17,23)(H2,16,19,24,25)/b15-5+.

What are the key properties of N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?

N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide has a molecular weight of 379.29 g/mol, XLogP of -1.27, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is sourced from PubChem (CID 136787372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).