4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide

C16H14N6O5 — CID 2244492

IUPAC4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=NNC(=O)c2nonc2N)o1
InChIInChI=1S/C16H14N6O5/c1-8-6-12(22(24)25)9(2)5-11(8)13-4-3-10(26-13)7-18-19-16(23)14-15(17)21-27-20-14/h3-7H,1-2H3,(H2,17,21)(H,19,23)
InChIKeyXPLRZRPGSBXTEG-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.20
Rot. Bonds5

About 4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 2244492) has the molecular formula C16H14N6O5 and a molecular weight of 370.33 g/mol. Its IUPAC name is 4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
PubChem CID2244492
Molecular FormulaC16H14N6O5
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=NNC(=O)c2nonc2N)o1
InChIInChI=1S/C16H14N6O5/c1-8-6-12(22(24)25)9(2)5-11(8)13-4-3-10(26-13)7-18-19-16(23)14-15(17)21-27-20-14/h3-7H,1-2H3,(H2,17,21)(H,19,23)
InChIKeyXPLRZRPGSBXTEG-UHFFFAOYSA-N
XLogP2.20
TPSA162.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 3097054
4-amino-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 781445
3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449165
N-(3,4-dichlorophenyl)-1-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methanimine
CID 5137705
4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 3883202
N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 21214593
2-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126171058
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6005479
N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060929
2-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carboxamide
CID 6038632
4-acetamido-N-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5236886
2-methyl-N-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carboxamide
CID 4214212

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide (CID 2244492) is 4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide is Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=NNC(=O)c2nonc2N)o1.
What is the InChIKey of 4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is XPLRZRPGSBXTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O5/c1-8-6-12(22(24)25)9(2)5-11(8)13-4-3-10(26-13)7-18-19-16(23)14-15(17)21-27-20-14/h3-7H,1-2H3,(H2,17,21)(H,19,23).
What are the key properties of 4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 370.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 2244492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).