3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide

C17H18N2O3 — CID 4255599

IUPAC3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2cccc(C)c2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H18N2O3/c1-10-8-12(3)15(13(4)9-10)18-17(20)14-7-5-6-11(2)16(14)19(21)22/h5-9H,1-4H3,(H,18,20)
InChIKeyBDEWRLQWCQVWIU-UHFFFAOYSA-N
MW298.34 g/mol
LogP4.08
Rot. Bonds3

About 3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide

3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide (PubChem CID 4255599) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
PubChem CID4255599
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2cccc(C)c2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H18N2O3/c1-10-8-12(3)15(13(4)9-10)18-17(20)14-7-5-6-11(2)16(14)19(21)22/h5-9H,1-4H3,(H,18,20)
InChIKeyBDEWRLQWCQVWIU-UHFFFAOYSA-N
XLogP4.08
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 54.08
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

2,3-dimethyl-N-(2,4,6-trimethylphenyl)benzamide
CID 8760033
N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide
CID 7929827
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
N-(2-fluoro-4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 64793485
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
N-(3,4-difluorophenyl)-3-methyl-2-nitrobenzamide
CID 890522
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216
N-(2,4-dichlorophenyl)-3-methyl-2-nitrobenzamide
CID 5070149
3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide
CID 7925169
N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide
CID 87006002
N-(4-bromo-3-fluorophenyl)-3-methyl-2-nitrobenzamide
CID 65430673
N'-tert-butyl-3-methyl-2-nitrobenzohydrazide
CID 141375033

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide?
The IUPAC name of 3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide (CID 4255599) is 3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide is Cc1cc(C)c(NC(=O)c2cccc(C)c2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide?
The InChIKey is BDEWRLQWCQVWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-10-8-12(3)15(13(4)9-10)18-17(20)14-7-5-6-11(2)16(14)19(21)22/h5-9H,1-4H3,(H,18,20).
What are the key properties of 3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide?
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide has a molecular weight of 298.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide is sourced from PubChem (CID 4255599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).