[2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

C18H16N2O7 — CID 18193907

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H16N2O7/c1-10-4-3-5-11(2)17(10)19-16(21)8-25-18(22)12-6-14-15(27-9-26-14)7-13(12)20(23)24/h3-7H,8-9H2,1-2H3,(H,19,21)
InChIKeyGLYYUDJQQKODMP-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.74
Rot. Bonds5

About [2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

[2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 18193907) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID18193907
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H16N2O7/c1-10-4-3-5-11(2)17(10)19-16(21)8-25-18(22)12-6-14-15(27-9-26-14)7-13(12)20(23)24/h3-7H,8-9H2,1-2H3,(H,19,21)
InChIKeyGLYYUDJQQKODMP-UHFFFAOYSA-N
XLogP2.74
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
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-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193920
[2-(2,6-diethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523224
[2-(2-methoxyanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 17469326
[2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193937
[2-(2-ethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523500
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234172
[2-oxo-2-(2-phenylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193936
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523498

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 18193907) is [2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is Cc1cccc(C)c1NC(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is GLYYUDJQQKODMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-10-4-3-5-11(2)17(10)19-16(21)8-25-18(22)12-6-14-15(27-9-26-14)7-13(12)20(23)24/h3-7H,8-9H2,1-2H3,(H,19,21).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 372.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18193907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).