N-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide

C21H16N2O5 — CID 2684576

IUPACN-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide
SMILESCOc1cc2c(cc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1)oc1ccccc12
InChIInChI=1S/C21H16N2O5/c1-12-7-8-13(9-17(12)23(25)26)21(24)22-16-11-19-15(10-20(16)27-2)14-5-3-4-6-18(14)28-19/h3-11H,1-2H3,(H,22,24)
InChIKeyLEAZZHIYDPJSQA-UHFFFAOYSA-N
MW376.37 g/mol
LogP5.06
Rot. Bonds4

About N-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide

N-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide (PubChem CID 2684576) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is N-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide
PubChem CID2684576
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC NameN-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide
SMILESCOc1cc2c(cc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1)oc1ccccc12
InChIInChI=1S/C21H16N2O5/c1-12-7-8-13(9-17(12)23(25)26)21(24)22-16-11-19-15(10-20(16)27-2)14-5-3-4-6-18(14)28-19/h3-11H,1-2H3,(H,22,24)
InChIKeyLEAZZHIYDPJSQA-UHFFFAOYSA-N
XLogP5.06
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide (CID 2684576) is N-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide is COc1cc2c(cc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1)oc1ccccc12.
What is the InChIKey of N-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide?
The InChIKey is LEAZZHIYDPJSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-12-7-8-13(9-17(12)23(25)26)21(24)22-16-11-19-15(10-20(16)27-2)14-5-3-4-6-18(14)28-19/h3-11H,1-2H3,(H,22,24).
What are the key properties of N-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide?
N-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide has a molecular weight of 376.37 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxydibenzofuran-3-yl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 2684576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).