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

C14H9ClN6O5 — CID 3097054

IUPAC4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NN=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H9ClN6O5/c15-9-3-1-7(5-10(9)21(23)24)11-4-2-8(25-11)6-17-18-14(22)12-13(16)20-26-19-12/h1-6H,(H2,16,20)(H,18,22)
InChIKeyCFFFEKIDJPYPFR-UHFFFAOYSA-N
MW376.72 g/mol
LogP2.24
Rot. Bonds5

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

4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 3097054) has the molecular formula C14H9ClN6O5 and a molecular weight of 376.72 g/mol. Its IUPAC name is 4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
PubChem CID3097054
Molecular FormulaC14H9ClN6O5
Molecular Weight376.72 g/mol
Exact Mass376.03
IUPAC Name4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NN=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H9ClN6O5/c15-9-3-1-7(5-10(9)21(23)24)11-4-2-8(25-11)6-17-18-14(22)12-13(16)20-26-19-12/h1-6H,(H2,16,20)(H,18,22)
InChIKeyCFFFEKIDJPYPFR-UHFFFAOYSA-N
XLogP2.24
TPSA162.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 52.24
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-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 781445
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 5497492
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
4-amino-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 2244492
2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine
CID 6771045
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657729
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143767
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126364328
N,N'-bis[(Z)-[5-(4-hydroxy-3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 135708521
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 3426936
5-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3149282

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide (CID 3097054) is 4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)NN=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is CFFFEKIDJPYPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN6O5/c15-9-3-1-7(5-10(9)21(23)24)11-4-2-8(25-11)6-17-18-14(22)12-13(16)20-26-19-12/h1-6H,(H2,16,20)(H,18,22).
What are the key properties of 4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 376.72 g/mol, XLogP of 2.24, 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-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 3097054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).