N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide

C15H13BrN2O3 — CID 7929827

IUPACN-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C15H13BrN2O3/c1-9-6-7-13(12(16)8-9)17-15(19)11-5-3-4-10(2)14(11)18(20)21/h3-8H,1-2H3,(H,17,19)
InChIKeyXTRNHHRLHYNYND-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.23
Rot. Bonds3

About N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide

N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide (PubChem CID 7929827) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide
PubChem CID7929827
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC NameN-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C15H13BrN2O3/c1-9-6-7-13(12(16)8-9)17-15(19)11-5-3-4-10(2)14(11)18(20)21/h3-8H,1-2H3,(H,17,19)
InChIKeyXTRNHHRLHYNYND-UHFFFAOYSA-N
XLogP4.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-fluoro-4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 64793485
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
N-(2,4-dichlorophenyl)-3-methyl-2-nitrobenzamide
CID 5070149
N-(4-bromo-3-fluorophenyl)-3-methyl-2-nitrobenzamide
CID 65430673
N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide
CID 87006002
2-bromo-N-(2-bromo-4-nitrophenyl)-5-methylbenzamide
CID 81109764
3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide
CID 7925169
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
2-amino-N-(2-bromo-4-methylphenyl)-3-fluorobenzamide
CID 62649187
N-(2-fluoro-4-methylphenyl)-2-nitrobenzamide
CID 26522920
N-(2-bromo-4-methylphenyl)-3-chloro-2-fluorobenzamide
CID 81004240
N-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2-nitrobenzamide
CID 38299823

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide (CID 7929827) is N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide is Cc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide?
The InChIKey is XTRNHHRLHYNYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-9-6-7-13(12(16)8-9)17-15(19)11-5-3-4-10(2)14(11)18(20)21/h3-8H,1-2H3,(H,17,19).
What are the key properties of N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide?
N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide has a molecular weight of 349.18 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 7929827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).