4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

C11H10N6O6 — CID 135909224

IUPAC4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1c(O)ccc(/C=N\NC(=O)c2nonc2N)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N6O6/c1-22-9-6(18)3-2-5(8(9)17(20)21)4-13-14-11(19)7-10(12)16-23-15-7/h2-4,18H,1H3,(H2,12,16)(H,14,19)/b13-4-
InChIKeyMSQZHVDSUYFTOF-PQMHYQBVSA-N
MW322.24 g/mol
LogP0.04
Rot. Bonds5

About 4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 135909224) has the molecular formula C11H10N6O6 and a molecular weight of 322.24 g/mol. Its IUPAC name is 4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
PubChem CID135909224
Molecular FormulaC11H10N6O6
Molecular Weight322.24 g/mol
Exact Mass322.07
IUPAC Name4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1c(O)ccc(/C=N\NC(=O)c2nonc2N)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N6O6/c1-22-9-6(18)3-2-5(8(9)17(20)21)4-13-14-11(19)7-10(12)16-23-15-7/h2-4,18H,1H3,(H2,12,16)(H,14,19)/b13-4-
InChIKeyMSQZHVDSUYFTOF-PQMHYQBVSA-N
XLogP0.04
TPSA179.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

methyl N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]carbamate
CID 135642261
2-fluoro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
CID 136713263
2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
CID 5221526
N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135644192
2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 136714380
5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135952608
4-amino-N-[(Z)-(2-chlorophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5368165
4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135606159
4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 1004986
2-anilino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
CID 136713274
2-methoxy-3-nitro-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135589413
4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenol
CID 137089110

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (CID 135909224) is 4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is COc1c(O)ccc(/C=N\NC(=O)c2nonc2N)c1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is MSQZHVDSUYFTOF-PQMHYQBVSA-N. The full InChI is InChI=1S/C11H10N6O6/c1-22-9-6(18)3-2-5(8(9)17(20)21)4-13-14-11(19)7-10(12)16-23-15-7/h2-4,18H,1H3,(H2,12,16)(H,14,19)/b13-4-.
What are the key properties of 4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 322.24 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 135909224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).