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

C15H12N4O4 — CID 135804224

IUPACN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc3nonc3c2)c1O
InChIInChI=1S/C15H12N4O4/c1-22-13-4-2-3-10(14(13)20)8-16-17-15(21)9-5-6-11-12(7-9)19-23-18-11/h2-8,20H,1H3,(H,17,21)/b16-8+
InChIKeyLFFLJTUWMZPEGY-LZYBPNLTSA-N
MW312.29 g/mol
LogP1.70
Rot. Bonds4

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

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 135804224) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID135804224
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc3nonc3c2)c1O
InChIInChI=1S/C15H12N4O4/c1-22-13-4-2-3-10(14(13)20)8-16-17-15(21)9-5-6-11-12(7-9)19-23-18-11/h2-8,20H,1H3,(H,17,21)/b16-8+
InChIKeyLFFLJTUWMZPEGY-LZYBPNLTSA-N
XLogP1.70
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-HO-3-Methoxybenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135423289
N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 136202989
4-methoxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 44582695
3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]benzamide
CID 137314821
N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45108982
N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109014
N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109015
N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109022
N-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109024
N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109334
N-[(E)-(4-phenoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109358
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109553

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (CID 135804224) is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is COc1cccc(/C=N/NC(=O)c2ccc3nonc3c2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is LFFLJTUWMZPEGY-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-22-13-4-2-3-10(14(13)20)8-16-17-15(21)9-5-6-11-12(7-9)19-23-18-11/h2-8,20H,1H3,(H,17,21)/b16-8+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 312.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 135804224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).