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

C12H11N5O5 — CID 840681

IUPACN-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2nonc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O5/c1-7-11(16-22-15-7)12(18)14-13-6-8-3-4-10(21-2)9(5-8)17(19)20/h3-6H,1-2H3,(H,14,18)
InChIKeyLRZUQDLRRYEGFH-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.06
Rot. Bonds5

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

N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 840681) has the molecular formula C12H11N5O5 and a molecular weight of 305.25 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID840681
Molecular FormulaC12H11N5O5
Molecular Weight305.25 g/mol
Exact Mass305.08
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2nonc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O5/c1-7-11(16-22-15-7)12(18)14-13-6-8-3-4-10(21-2)9(5-8)17(19)20/h3-6H,1-2H3,(H,14,18)
InChIKeyLRZUQDLRRYEGFH-UHFFFAOYSA-N
XLogP1.06
TPSA132.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
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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Related Compounds

4-methyl-N-[(4-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 840676
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 19165666
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175
4-fluoro-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090583
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylpropanamide
CID 94833655
2-chloro-N-[(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 958341
5-bromo-N-[(4-methoxy-3-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3359702
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 5399329
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110337589
3-iodo-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 41290513
3,4-dimethoxy-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9232133

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 840681) is N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide is COc1ccc(C=NNC(=O)c2nonc2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is LRZUQDLRRYEGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O5/c1-7-11(16-22-15-7)12(18)14-13-6-8-3-4-10(21-2)9(5-8)17(19)20/h3-6H,1-2H3,(H,14,18).
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 305.25 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 840681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).