5-nitro-N-(2-phenylethyl)furan-2-carboxamide

C13H12N2O4 — CID 676060

IUPAC5-nitro-N-(2-phenylethyl)furan-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H12N2O4/c16-13(11-6-7-12(19-11)15(17)18)14-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,16)
InChIKeySJKVNWXSVBJHHH-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.16
Rot. Bonds5

About 5-nitro-N-(2-phenylethyl)furan-2-carboxamide

5-nitro-N-(2-phenylethyl)furan-2-carboxamide (PubChem CID 676060) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-nitro-N-(2-phenylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(2-phenylethyl)furan-2-carboxamide
PubChem CID676060
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name5-nitro-N-(2-phenylethyl)furan-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H12N2O4/c16-13(11-6-7-12(19-11)15(17)18)14-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,16)
InChIKeySJKVNWXSVBJHHH-UHFFFAOYSA-N
XLogP2.16
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.16
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'}

Analyze 5-nitro-N-(2-phenylethyl)furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(2-phenylethyl)furan-2-carboxamide?
The IUPAC name of 5-nitro-N-(2-phenylethyl)furan-2-carboxamide (CID 676060) is 5-nitro-N-(2-phenylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(2-phenylethyl)furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-(2-phenylethyl)furan-2-carboxamide is O=C(NCCc1ccccc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-(2-phenylethyl)furan-2-carboxamide?
The InChIKey is SJKVNWXSVBJHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-13(11-6-7-12(19-11)15(17)18)14-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,16).
What are the key properties of 5-nitro-N-(2-phenylethyl)furan-2-carboxamide?
5-nitro-N-(2-phenylethyl)furan-2-carboxamide has a molecular weight of 260.25 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(2-phenylethyl)furan-2-carboxamide is sourced from PubChem (CID 676060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).