N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C11H9N7O6 — CID 135588582

IUPACN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H9N7O6/c19-9-2-1-8(17(21)22)3-7(9)4-13-14-10(20)5-16-6-12-11(15-16)18(23)24/h1-4,6,19H,5H2,(H,14,20)/b13-4+
InChIKeyYGDJCLKJFONKNU-YIXHJXPBSA-N
MW335.24 g/mol
LogP-0.05
Rot. Bonds6

About N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 135588582) has the molecular formula C11H9N7O6 and a molecular weight of 335.24 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID135588582
Molecular FormulaC11H9N7O6
Molecular Weight335.24 g/mol
Exact Mass335.06
IUPAC NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H9N7O6/c19-9-2-1-8(17(21)22)3-7(9)4-13-14-10(20)5-16-6-12-11(15-16)18(23)24/h1-4,6,19H,5H2,(H,14,20)/b13-4+
InChIKeyYGDJCLKJFONKNU-YIXHJXPBSA-N
XLogP-0.05
TPSA178.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
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 N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 135588582) is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is YGDJCLKJFONKNU-YIXHJXPBSA-N. The full InChI is InChI=1S/C11H9N7O6/c19-9-2-1-8(17(21)22)3-7(9)4-13-14-10(20)5-16-6-12-11(15-16)18(23)24/h1-4,6,19H,5H2,(H,14,20)/b13-4+.
What are the key properties of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 335.24 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 135588582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).