N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide

C16H11BrN2O4 — CID 23766932

IUPACN-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide
SMILESCc1cc(NC(=O)c2coc3ccc([N+](=O)[O-])cc23)ccc1Br
InChIInChI=1S/C16H11BrN2O4/c1-9-6-10(2-4-14(9)17)18-16(20)13-8-23-15-5-3-11(19(21)22)7-12(13)15/h2-8H,1H3,(H,18,20)
InChIKeyUUSULMUEEOXEIH-UHFFFAOYSA-N
MW375.18 g/mol
LogP4.66
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide

N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide (PubChem CID 23766932) has the molecular formula C16H11BrN2O4 and a molecular weight of 375.18 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide
PubChem CID23766932
Molecular FormulaC16H11BrN2O4
Molecular Weight375.18 g/mol
Exact Mass373.99
IUPAC NameN-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide
SMILESCc1cc(NC(=O)c2coc3ccc([N+](=O)[O-])cc23)ccc1Br
InChIInChI=1S/C16H11BrN2O4/c1-9-6-10(2-4-14(9)17)18-16(20)13-8-23-15-5-3-11(19(21)22)7-12(13)15/h2-8H,1H3,(H,18,20)
InChIKeyUUSULMUEEOXEIH-UHFFFAOYSA-N
XLogP4.66
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 54.66
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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Related Compounds

N-(4-methoxyphenyl)-5-nitro-1-benzofuran-3-carboxamide
CID 23770327
N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide
CID 61038158
2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide
CID 62812667
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
N-(4-bromo-3-fluorophenyl)-2-methyl-5-nitrobenzamide
CID 65429191
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344705
1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 137151863
N-(4-bromo-3-methylphenyl)-5-methylfuran-3-carboxamide
CID 114820847
2-bromo-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 79240934
N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 43639699
2-bromo-N-(4-bromo-3-methylphenyl)benzamide
CID 2505928
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
CID 1370156

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide (CID 23766932) is N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide is Cc1cc(NC(=O)c2coc3ccc([N+](=O)[O-])cc23)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide?
The InChIKey is UUSULMUEEOXEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O4/c1-9-6-10(2-4-14(9)17)18-16(20)13-8-23-15-5-3-11(19(21)22)7-12(13)15/h2-8H,1H3,(H,18,20).
What are the key properties of N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide?
N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide has a molecular weight of 375.18 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 23766932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).