3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide

C12H14Cl2N2O4 — CID 81059626

IUPAC3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide
SMILESCCOCCN(C)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14Cl2N2O4/c1-3-20-5-4-15(2)12(17)8-6-9(13)11(14)10(7-8)16(18)19/h6-7H,3-5H2,1-2H3
InChIKeyJJHBBZPYCRZFKU-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.01
Rot. Bonds6

About 3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide

3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide (PubChem CID 81059626) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide
PubChem CID81059626
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide
SMILESCCOCCN(C)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14Cl2N2O4/c1-3-20-5-4-15(2)12(17)8-6-9(13)11(14)10(7-8)16(18)19/h6-7H,3-5H2,1-2H3
InChIKeyJJHBBZPYCRZFKU-UHFFFAOYSA-N
XLogP3.01
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
CID 81058314
3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-sulfamoylbenzamide
CID 81063673
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79389561
N-(2-ethoxyethyl)-3-(ethylamino)-N-methyl-4-nitrobenzamide
CID 81062921
3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
CID 62862378
N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide
CID 43215514
3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
CID 43377659
3,5-dibromo-N-(2-ethoxyethyl)-N-methylbenzamide
CID 103909435
5-chloro-N-(2-ethoxyethyl)-6-hydrazinyl-N-methylpyridine-3-carboxamide
CID 81073870
3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 115649173
3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 115636278
3,4-dichloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 43216446

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide (CID 81059626) is 3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide is CCOCCN(C)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide?
The InChIKey is JJHBBZPYCRZFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-3-20-5-4-15(2)12(17)8-6-9(13)11(14)10(7-8)16(18)19/h6-7H,3-5H2,1-2H3.
What are the key properties of 3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide?
3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide has a molecular weight of 321.16 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 81059626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).