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

C16H14N4O3 — CID 135804190

IUPACN-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2ccc3nonc3c2)cc(C)c1O
InChIInChI=1S/C16H14N4O3/c1-9-5-11(6-10(2)15(9)21)8-17-18-16(22)12-3-4-13-14(7-12)20-23-19-13/h3-8,21H,1-2H3,(H,18,22)/b17-8+
InChIKeyOBURQEMTOBCROG-CAOOACKPSA-N
MW310.31 g/mol
LogP2.31
Rot. Bonds3

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

N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 135804190) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID135804190
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2ccc3nonc3c2)cc(C)c1O
InChIInChI=1S/C16H14N4O3/c1-9-5-11(6-10(2)15(9)21)8-17-18-16(22)12-3-4-13-14(7-12)20-23-19-13/h3-8,21H,1-2H3,(H,18,22)/b17-8+
InChIKeyOBURQEMTOBCROG-CAOOACKPSA-N
XLogP2.31
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-hydroxy-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 44582692
3-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]benzamide
CID 137314821
4-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]benzamide
CID 137314822
2-hydroxy-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyleneamino]benzamide
CID 137314846
N-[(E)-(4-propoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45108982
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)-(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
N-[(E)-[3-(4-methylphenoxy)phenyl]methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109612
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 135804224

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide (CID 135804190) is N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is Cc1cc(/C=N/NC(=O)c2ccc3nonc3c2)cc(C)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is OBURQEMTOBCROG-CAOOACKPSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-9-5-11(6-10(2)15(9)21)8-17-18-16(22)12-3-4-13-14(7-12)20-23-19-13/h3-8,21H,1-2H3,(H,18,22)/b17-8+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 310.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 135804190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).