N-benzyl-5-nitrofuran-2-carboxamide

C12H10N2O4 — CID 2796393

IUPACN-benzyl-5-nitrofuran-2-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H10N2O4/c15-12(10-6-7-11(18-10)14(16)17)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,15)
InChIKeyPCZTWTWJVSEJSX-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.12
Rot. Bonds4

About N-benzyl-5-nitrofuran-2-carboxamide

N-benzyl-5-nitrofuran-2-carboxamide (PubChem CID 2796393) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is N-benzyl-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-nitrofuran-2-carboxamide
PubChem CID2796393
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC NameN-benzyl-5-nitrofuran-2-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H10N2O4/c15-12(10-6-7-11(18-10)14(16)17)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,15)
InChIKeyPCZTWTWJVSEJSX-UHFFFAOYSA-N
XLogP2.12
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-nitrofuran-2-carboxamide?
The IUPAC name of N-benzyl-5-nitrofuran-2-carboxamide (CID 2796393) is N-benzyl-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-benzyl-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-benzyl-5-nitrofuran-2-carboxamide is O=C(NCc1ccccc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-benzyl-5-nitrofuran-2-carboxamide?
The InChIKey is PCZTWTWJVSEJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-12(10-6-7-11(18-10)14(16)17)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,15).
What are the key properties of N-benzyl-5-nitrofuran-2-carboxamide?
N-benzyl-5-nitrofuran-2-carboxamide has a molecular weight of 246.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 2796393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).