5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide

C17H16ClN3O4 — CID 112794669

IUPAC5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClN3O4/c1-10-4-3-5-11(2)16(10)20-15(22)9-19-17(23)13-8-12(18)6-7-14(13)21(24)25/h3-8H,9H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyLZEYEBCJYQSTAS-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.23
Rot. Bonds5

About 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide

5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide (PubChem CID 112794669) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide
PubChem CID112794669
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClN3O4/c1-10-4-3-5-11(2)16(10)20-15(22)9-19-17(23)13-8-12(18)6-7-14(13)21(24)25/h3-8H,9H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyLZEYEBCJYQSTAS-UHFFFAOYSA-N
XLogP3.23
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 4785770
2-(4-chloro-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9195708
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
5-methoxy-2-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 47847319
tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate
CID 142847428
4-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 2679820
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
2-(2,4-dichlorophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]acetamide
CID 7676714
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 68546575
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide (CID 112794669) is 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide is Cc1cccc(C)c1NC(=O)CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide?
The InChIKey is LZEYEBCJYQSTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-10-4-3-5-11(2)16(10)20-15(22)9-19-17(23)13-8-12(18)6-7-14(13)21(24)25/h3-8H,9H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide?
5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide has a molecular weight of 361.79 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide is sourced from PubChem (CID 112794669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).