N-benzyl-N-methyl-5-nitrofuran-2-carboxamide

C13H12N2O4 — CID 3099052

IUPACN-benzyl-N-methyl-5-nitrofuran-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H12N2O4/c1-14(9-10-5-3-2-4-6-10)13(16)11-7-8-12(19-11)15(17)18/h2-8H,9H2,1H3
InChIKeyKRBCCPLCOYOYAP-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.46
Rot. Bonds4

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

N-benzyl-N-methyl-5-nitrofuran-2-carboxamide (PubChem CID 3099052) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-benzyl-N-methyl-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-5-nitrofuran-2-carboxamide
PubChem CID3099052
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC NameN-benzyl-N-methyl-5-nitrofuran-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H12N2O4/c1-14(9-10-5-3-2-4-6-10)13(16)11-7-8-12(19-11)15(17)18/h2-8H,9H2,1H3
InChIKeyKRBCCPLCOYOYAP-UHFFFAOYSA-N
XLogP2.46
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
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-N-methyl-5-nitrofuran-2-carboxamide?
The IUPAC name of N-benzyl-N-methyl-5-nitrofuran-2-carboxamide (CID 3099052) is N-benzyl-N-methyl-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-5-nitrofuran-2-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-benzyl-N-methyl-5-nitrofuran-2-carboxamide?
The InChIKey is KRBCCPLCOYOYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-14(9-10-5-3-2-4-6-10)13(16)11-7-8-12(19-11)15(17)18/h2-8H,9H2,1H3.
What are the key properties of N-benzyl-N-methyl-5-nitrofuran-2-carboxamide?
N-benzyl-N-methyl-5-nitrofuran-2-carboxamide has a molecular weight of 260.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3099052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).