N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide

C16H13Cl2N3O4 — CID 31182781

IUPACN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2N3O4/c1-20(16(23)11-4-2-3-5-14(11)21(24)25)9-15(22)19-10-6-7-12(17)13(18)8-10/h2-8H,9H2,1H3,(H,19,22)
InChIKeyFJBAOWUNBAXLPS-UHFFFAOYSA-N
MW382.20 g/mol
LogP3.61
Rot. Bonds5

About N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide (PubChem CID 31182781) has the molecular formula C16H13Cl2N3O4 and a molecular weight of 382.20 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
PubChem CID31182781
Molecular FormulaC16H13Cl2N3O4
Molecular Weight382.20 g/mol
Exact Mass381.03
IUPAC NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2N3O4/c1-20(16(23)11-4-2-3-5-14(11)21(24)25)9-15(22)19-10-6-7-12(17)13(18)8-10/h2-8H,9H2,1H3,(H,19,22)
InChIKeyFJBAOWUNBAXLPS-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-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
CID 18112696
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 9418656
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 7718955
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7718956
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 26863291
N-(3,4-dichlorophenyl)-2-[methyl-[(3-nitrophenyl)carbamoyl]amino]acetamide
CID 31680461
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonylbenzamide
CID 9418661
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2,4-difluoro-N-methylbenzamide
CID 2502921
N-[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-2-methylbenzamide
CID 55347351
N-[2-chloro-5-(propanoylamino)phenyl]-2-nitrobenzamide
CID 895181
5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-methoxy-N-methylbenzamide
CID 31182564
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-chloro-3-nitrophenyl)acetamide
CID 18078774

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide (CID 31182781) is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide is CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide?
The InChIKey is FJBAOWUNBAXLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O4/c1-20(16(23)11-4-2-3-5-14(11)21(24)25)9-15(22)19-10-6-7-12(17)13(18)8-10/h2-8H,9H2,1H3,(H,19,22).
What are the key properties of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide?
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-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-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 31182781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).