N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

C14H9N5O5 — CID 45109015

IUPACN-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])c(O)c1)c1ccc2nonc2c1
InChIInChI=1S/C14H9N5O5/c20-13-5-8(1-4-12(13)19(22)23)7-15-16-14(21)9-2-3-10-11(6-9)18-24-17-10/h1-7,20H,(H,16,21)/b15-7+
InChIKeyAICUCDPUHHEUFR-VIZOYTHASA-N
MW327.26 g/mol
LogP1.60
Rot. Bonds4

About N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide

N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 45109015) has the molecular formula C14H9N5O5 and a molecular weight of 327.26 g/mol. Its IUPAC name is N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID45109015
Molecular FormulaC14H9N5O5
Molecular Weight327.26 g/mol
Exact Mass327.06
IUPAC NameN-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])c(O)c1)c1ccc2nonc2c1
InChIInChI=1S/C14H9N5O5/c20-13-5-8(1-4-12(13)19(22)23)7-15-16-14(21)9-2-3-10-11(6-9)18-24-17-10/h1-7,20H,(H,16,21)/b15-7+
InChIKeyAICUCDPUHHEUFR-VIZOYTHASA-N
XLogP1.60
TPSA143.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (CID 45109015) is N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is O=C(N/N=C/c1ccc([N+](=O)[O-])c(O)c1)c1ccc2nonc2c1.
What is the InChIKey of N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is AICUCDPUHHEUFR-VIZOYTHASA-N. The full InChI is InChI=1S/C14H9N5O5/c20-13-5-8(1-4-12(13)19(22)23)7-15-16-14(21)9-2-3-10-11(6-9)18-24-17-10/h1-7,20H,(H,16,21)/b15-7+.
What are the key properties of N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 327.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 45109015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).