N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide

C17H18N2O3 — CID 924495

IUPACN-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide
SMILESCCc1cccc(C)c1NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H18N2O3/c1-4-13-7-5-6-11(2)16(13)18-17(20)14-8-9-15(19(21)22)12(3)10-14/h5-10H,4H2,1-3H3,(H,18,20)
InChIKeyOJRLQXMRJQGOKQ-UHFFFAOYSA-N
MW298.34 g/mol
LogP4.03
Rot. Bonds4

About N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide

N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide (PubChem CID 924495) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide
PubChem CID924495
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC NameN-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide
SMILESCCc1cccc(C)c1NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H18N2O3/c1-4-13-7-5-6-11(2)16(13)18-17(20)14-8-9-15(19(21)22)12(3)10-14/h5-10H,4H2,1-3H3,(H,18,20)
InChIKeyOJRLQXMRJQGOKQ-UHFFFAOYSA-N
XLogP4.03
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 54.03
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-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 717977
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 5078515
N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 5023929
N-(2-ethyl-6-methylphenyl)-3-methyl-4-(methylamino)benzamide
CID 63209862
N-(2-ethyl-6-methylphenyl)-3,4-dihydroxybenzamide
CID 113199272
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
3-bromo-N-(2-ethyl-6-methylphenyl)-4-methylbenzamide
CID 4936095
N-(2-ethyl-6-methylphenyl)-3-iodo-4-methylbenzamide
CID 4936097
2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
CID 4633435
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
N-(2-ethyl-6-methylphenyl)-3-sulfanylbenzamide
CID 107019745

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide (CID 924495) is N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide is CCc1cccc(C)c1NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide?
The InChIKey is OJRLQXMRJQGOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-4-13-7-5-6-11(2)16(13)18-17(20)14-8-9-15(19(21)22)12(3)10-14/h5-10H,4H2,1-3H3,(H,18,20).
What are the key properties of N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide?
N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide has a molecular weight of 298.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 924495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).