[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C19H16N2O8 — CID 7234172

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H16N2O8/c1-10-4-3-5-12(18(10)21(25)26)19(24)27-8-17(23)20-14-7-16-15(28-9-29-16)6-13(14)11(2)22/h3-7H,8-9H2,1-2H3,(H,20,23)
InChIKeyCCQDNIODVRBTNY-UHFFFAOYSA-N
MW400.34 g/mol
LogP2.63
Rot. Bonds6

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7234172) has the molecular formula C19H16N2O8 and a molecular weight of 400.34 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID7234172
Molecular FormulaC19H16N2O8
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H16N2O8/c1-10-4-3-5-12(18(10)21(25)26)19(24)27-8-17(23)20-14-7-16-15(28-9-29-16)6-13(14)11(2)22/h3-7H,8-9H2,1-2H3,(H,20,23)
InChIKeyCCQDNIODVRBTNY-UHFFFAOYSA-N
XLogP2.63
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569452
[2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193907
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 40695914
[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612335
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7256866
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549923
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506095
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
CID 18289708

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 7234172) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-])OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is CCQDNIODVRBTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O8/c1-10-4-3-5-12(18(10)21(25)26)19(24)27-8-17(23)20-14-7-16-15(28-9-29-16)6-13(14)11(2)22/h3-7H,8-9H2,1-2H3,(H,20,23).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 400.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7234172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).