1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide

C17H15N5O5 — CID 71699206

IUPAC1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide
SMILESCc1c(C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)[n+]([O-])cn1Cc1ccccc1
InChIInChI=1S/C17H15N5O5/c1-12-16(21(24)11-20(12)10-13-5-3-2-4-6-13)17(23)19-18-9-14-7-8-15(27-14)22(25)26/h2-9,11H,10H2,1H3,(H,19,23)/b18-9-
InChIKeyVBGLVAIGPHDIKP-NVMNQCDNSA-N
MW369.34 g/mol
LogP1.74
Rot. Bonds6

About 1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide

1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide (PubChem CID 71699206) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is 1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide
PubChem CID71699206
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide
SMILESCc1c(C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)[n+]([O-])cn1Cc1ccccc1
InChIInChI=1S/C17H15N5O5/c1-12-16(21(24)11-20(12)10-13-5-3-2-4-6-13)17(23)19-18-9-14-7-8-15(27-14)22(25)26/h2-9,11H,10H2,1H3,(H,19,23)/b18-9-
InChIKeyVBGLVAIGPHDIKP-NVMNQCDNSA-N
XLogP1.74
TPSA129.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide
CID 71699204
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenylpropanamide
CID 913455
3-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 5404081
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide
CID 100801815
2-methoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 3612541
N-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6893438
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
1-ethyl-N-[(5-nitrofuran-2-yl)methylideneamino]-4-oxoquinoline-3-carboxamide
CID 71597983
3-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 721907
4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 172987811
4-hydroxy-1-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54688251

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide?
The IUPAC name of 1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide (CID 71699206) is 1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide?
The canonical SMILES for 1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide is Cc1c(C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)[n+]([O-])cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide?
The InChIKey is VBGLVAIGPHDIKP-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-12-16(21(24)11-20(12)10-13-5-3-2-4-6-13)17(23)19-18-9-14-7-8-15(27-14)22(25)26/h2-9,11H,10H2,1H3,(H,19,23)/b18-9-.
What are the key properties of 1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide?
1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide has a molecular weight of 369.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide is sourced from PubChem (CID 71699206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).