[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate

C18H16N2O7 — CID 4885361

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O7/c1-11-13(3-2-4-14(11)20(23)24)18(22)25-9-17(21)19-8-12-5-6-15-16(7-12)27-10-26-15/h2-7H,8-10H2,1H3,(H,19,21)
InChIKeyACCVODZVLOBZSQ-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.11
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 4885361) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID4885361
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O7/c1-11-13(3-2-4-14(11)20(23)24)18(22)25-9-17(21)19-8-12-5-6-15-16(7-12)27-10-26-15/h2-7H,8-10H2,1H3,(H,19,21)
InChIKeyACCVODZVLOBZSQ-UHFFFAOYSA-N
XLogP2.11
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 4885361) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is ACCVODZVLOBZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-11-13(3-2-4-14(11)20(23)24)18(22)25-9-17(21)19-8-12-5-6-15-16(7-12)27-10-26-15/h2-7H,8-10H2,1H3,(H,19,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 372.33 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 4885361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).