N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide

C13H11N3O5 — CID 24692016

IUPACN-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide
SMILESC/C(=N\O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H11N3O5/c1-8(15-18)9-2-4-10(5-3-9)14-13(17)11-6-7-12(21-11)16(19)20/h2-7,18H,1H3,(H,14,17)/b15-8+
InChIKeyVOKGWBJKACRFJM-OVCLIPMQSA-N
MW289.25 g/mol
LogP2.64
Rot. Bonds4

About N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide

N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 24692016) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide
PubChem CID24692016
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC NameN-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide
SMILESC/C(=N\O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H11N3O5/c1-8(15-18)9-2-4-10(5-3-9)14-13(17)11-6-7-12(21-11)16(19)20/h2-7,18H,1H3,(H,14,17)/b15-8+
InChIKeyVOKGWBJKACRFJM-OVCLIPMQSA-N
XLogP2.64
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045
N-(4-anilinophenyl)-5-nitrofuran-2-carboxamide
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CID 823973
N-(3,5-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 757048
N-[4-[2-(dimethylamino)propanoylamino]phenyl]-5-nitrofuran-2-carboxamide
CID 155681473
N-(4-methyl-3-nitrophenyl)-5-nitrofuran-2-carboxamide
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N-[4-[(3-chlorobenzoyl)amino]phenyl]-5-nitrofuran-2-carboxamide
CID 3117355
N-(3,4-difluorophenyl)-5-nitrofuran-2-carboxamide
CID 5153997
N-(2-acetylphenyl)-5-nitrofuran-2-carboxamide
CID 17146683
5-nitro-N-[4-(propylsulfamoyl)phenyl]furan-2-carboxamide
CID 17146702
N-(3-bromo-4-iodophenyl)-5-nitrofuran-2-carboxamide
CID 113230544
N-(6-methoxy-3-pyridinyl)-5-nitrofuran-2-carboxamide
CID 51143054

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide (CID 24692016) is N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide is C/C(=N\O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is VOKGWBJKACRFJM-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-8(15-18)9-2-4-10(5-3-9)14-13(17)11-6-7-12(21-11)16(19)20/h2-7,18H,1H3,(H,14,17)/b15-8+.
What are the key properties of N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide?
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 289.25 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 24692016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).