N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide

C17H14ClN3O6 — CID 55365204

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CNc1ccc(Cl)c([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C17H14ClN3O6/c1-9(22)11-5-15-16(27-8-26-15)6-13(11)20-17(23)7-19-10-2-3-12(18)14(4-10)21(24)25/h2-6,19H,7-8H2,1H3,(H,20,23)
InChIKeyWPIZRJDURYCNNW-UHFFFAOYSA-N
MW391.77 g/mol
LogP3.23
Rot. Bonds6

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide (PubChem CID 55365204) has the molecular formula C17H14ClN3O6 and a molecular weight of 391.77 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide
PubChem CID55365204
Molecular FormulaC17H14ClN3O6
Molecular Weight391.77 g/mol
Exact Mass391.06
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CNc1ccc(Cl)c([N+](=O)[O-])c1)OCO2
InChIInChI=1S/C17H14ClN3O6/c1-9(22)11-5-15-16(27-8-26-15)6-13(11)20-17(23)7-19-10-2-3-12(18)14(4-10)21(24)25/h2-6,19H,7-8H2,1H3,(H,20,23)
InChIKeyWPIZRJDURYCNNW-UHFFFAOYSA-N
XLogP3.23
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(4-chloro-3-nitroanilino)-N-(4-methylphenyl)acetamide
CID 18078607
N-(2-chloro-4-fluorophenyl)-2-(4-chloro-3-nitroanilino)acetamide
CID 26438778
N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-3-nitroanilino)acetamide
CID 26438803
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide
CID 926573
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide
CID 25394504
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxyanilino)acetamide
CID 9345383
2-[[2-(4-chloro-3-nitroanilino)acetyl]amino]-N-cyclopentylbenzamide
CID 18283322
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)acetamide
CID 109008524
2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 56502722
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234172

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide (CID 55365204) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide is CC(=O)c1cc2c(cc1NC(=O)CNc1ccc(Cl)c([N+](=O)[O-])c1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide?
The InChIKey is WPIZRJDURYCNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O6/c1-9(22)11-5-15-16(27-8-26-15)6-13(11)20-17(23)7-19-10-2-3-12(18)14(4-10)21(24)25/h2-6,19H,7-8H2,1H3,(H,20,23).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide has a molecular weight of 391.77 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-3-nitroanilino)acetamide is sourced from PubChem (CID 55365204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).