N-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide

C15H13BrN2O3 — CID 43806323

IUPACN-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide
SMILESCc1ccc(Br)cc1NC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN2O3/c1-9-6-7-11(16)8-12(9)17-15(19)14-10(2)4-3-5-13(14)18(20)21/h3-8H,1-2H3,(H,17,19)
InChIKeyPNKWRYMEEJIXET-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.23
Rot. Bonds3

About N-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide

N-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide (PubChem CID 43806323) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide
PubChem CID43806323
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC NameN-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide
SMILESCc1ccc(Br)cc1NC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN2O3/c1-9-6-7-11(16)8-12(9)17-15(19)14-10(2)4-3-5-13(14)18(20)21/h3-8H,1-2H3,(H,17,19)
InChIKeyPNKWRYMEEJIXET-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-(4-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 28880206
N-(5-bromo-2-methylphenyl)-2,6-dihydroxybenzamide
CID 107688790
N-(3-hydroxy-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 64793808
3-[(2-methyl-6-nitrobenzoyl)amino]thiophene-2-carboxylic acid
CID 29060397
N-(5-bromo-6-chloro-3-pyridinyl)-2-methyl-6-nitrobenzamide
CID 107143575
N-(4-bromo-2-fluorophenyl)-2-chloro-6-nitrobenzamide
CID 63658381
2-methyl-N-(4-methyl-1H-indazol-6-yl)-6-nitrobenzamide
CID 122150956
2-amino-N-(5-bromo-2-methylphenyl)-3-methylbenzamide
CID 43805804
N-(4-methoxyphenyl)-2-methyl-6-nitrobenzamide
CID 18174615
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
2,4-dibromo-N-(2-methyl-5-nitrophenyl)benzamide
CID 103885202

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide (CID 43806323) is N-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide is Cc1ccc(Br)cc1NC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide?
The InChIKey is PNKWRYMEEJIXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-9-6-7-11(16)8-12(9)17-15(19)14-10(2)4-3-5-13(14)18(20)21/h3-8H,1-2H3,(H,17,19).
What are the key properties of N-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide?
N-(5-bromo-2-methylphenyl)-2-methyl-6-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-(5-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 43806323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).