N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide

C16H13Cl2N3O4 — CID 7942128

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13Cl2N3O4/c1-20(16(23)10-4-2-5-11(8-10)21(24)25)9-14(22)19-15-12(17)6-3-7-13(15)18/h2-8H,9H2,1H3,(H,19,22)
InChIKeyIJRRHVACPMCNMX-UHFFFAOYSA-N
MW382.20 g/mol
LogP3.61
Rot. Bonds5

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide (PubChem CID 7942128) has the molecular formula C16H13Cl2N3O4 and a molecular weight of 382.20 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
PubChem CID7942128
Molecular FormulaC16H13Cl2N3O4
Molecular Weight382.20 g/mol
Exact Mass381.03
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13Cl2N3O4/c1-20(16(23)10-4-2-5-11(8-10)21(24)25)9-14(22)19-15-12(17)6-3-7-13(15)18/h2-8H,9H2,1H3,(H,19,22)
InChIKeyIJRRHVACPMCNMX-UHFFFAOYSA-N
XLogP3.61
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.61
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
4-amino-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 27807402
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(dimethylamino)-N-methylbenzamide
CID 9431771
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-2-(3-nitroanilino)acetamide
CID 9345745
N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475347
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 24688082
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 4875964
4-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 27807513
3-acetamido-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethylbenzamide
CID 46472549
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 25313437
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-methoxy-N,4-dimethylbenzamide
CID 9089493

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide (CID 7942128) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide?
The InChIKey is IJRRHVACPMCNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O4/c1-20(16(23)10-4-2-5-11(8-10)21(24)25)9-14(22)19-15-12(17)6-3-7-13(15)18/h2-8H,9H2,1H3,(H,19,22).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide has a molecular weight of 382.20 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 7942128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).