N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide

C16H14ClN3O4 — CID 4875964

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClN3O4/c1-19(10-15(21)18-14-5-3-2-4-13(14)17)16(22)11-6-8-12(9-7-11)20(23)24/h2-9H,10H2,1H3,(H,18,21)
InChIKeyGRTMHXOGFLRVMH-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.96
Rot. Bonds5

About N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide (PubChem CID 4875964) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
PubChem CID4875964
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClN3O4/c1-19(10-15(21)18-14-5-3-2-4-13(14)17)16(22)11-6-8-12(9-7-11)20(23)24/h2-9H,10H2,1H3,(H,18,21)
InChIKeyGRTMHXOGFLRVMH-UHFFFAOYSA-N
XLogP2.96
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 40605982
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 7718955
N-(2-chlorophenyl)-3-(4-nitrophenyl)-3-oxopropanamide
CID 688188
N-[2-(2-chloroanilino)-2-oxoethyl]-4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 9409794
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9409837
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 25408858
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide
CID 26896533
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 7942128
N-methyl-4-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7780191
N-methyl-4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475365
3-bromo-N-[2-(2-chloroanilino)-2-oxoethyl]-5-fluoro-N-methylbenzamide
CID 46472425
methyl 3-[[2-(2-chloroanilino)-2-oxoethyl]-methylcarbamoyl]benzoate
CID 55789119

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide (CID 4875964) is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide?
The InChIKey is GRTMHXOGFLRVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-19(10-15(21)18-14-5-3-2-4-13(14)17)16(22)11-6-8-12(9-7-11)20(23)24/h2-9H,10H2,1H3,(H,18,21).
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide has a molecular weight of 347.76 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 4875964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).