N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide

C16H16N2O3 — CID 844839

IUPACN-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
SMILESCCc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O3/c1-3-12-5-4-6-14(9-12)17-16(19)13-8-7-11(2)15(10-13)18(20)21/h4-10H,3H2,1-2H3,(H,17,19)
InChIKeyWBKUINLLEQASAF-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.72
Rot. Bonds4

About N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide

N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide (PubChem CID 844839) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
PubChem CID844839
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC NameN-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
SMILESCCc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O3/c1-3-12-5-4-6-14(9-12)17-16(19)13-8-7-11(2)15(10-13)18(20)21/h4-10H,3H2,1-2H3,(H,17,19)
InChIKeyWBKUINLLEQASAF-UHFFFAOYSA-N
XLogP3.72
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.72
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-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 60629918
N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
3-amino-N-(3-ethylphenyl)-4-methylbenzamide
CID 16793362
N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4099768
diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874274
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-(3-ethylphenyl)-2-hydroxy-3-nitrobenzamide
CID 102740871
1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide (CID 844839) is N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide is CCc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide?
The InChIKey is WBKUINLLEQASAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-12-5-4-6-14(9-12)17-16(19)13-8-7-11(2)15(10-13)18(20)21/h4-10H,3H2,1-2H3,(H,17,19).
What are the key properties of N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide?
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide has a molecular weight of 284.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 844839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).