N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide

C13H12N2O4 — CID 799289

IUPACN-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C13H12N2O4/c1-8-3-4-10(9(2)7-8)14-13(16)11-5-6-12(19-11)15(17)18/h3-7H,1-2H3,(H,14,16)
InChIKeyJTAMJUIJFCJJAW-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.06
Rot. Bonds3

About N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide

N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide (PubChem CID 799289) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide
PubChem CID799289
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC NameN-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C13H12N2O4/c1-8-3-4-10(9(2)7-8)14-13(16)11-5-6-12(19-11)15(17)18/h3-7H,1-2H3,(H,14,16)
InChIKeyJTAMJUIJFCJJAW-UHFFFAOYSA-N
XLogP3.06
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.06
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-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide (CID 799289) is N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide is Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide?
The InChIKey is JTAMJUIJFCJJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-8-3-4-10(9(2)7-8)14-13(16)11-5-6-12(19-11)15(17)18/h3-7H,1-2H3,(H,14,16).
What are the key properties of N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide?
N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide has a molecular weight of 260.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 799289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).