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

C17H14N2O7 — CID 2356673

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O7/c1-10-12(3-2-4-13(10)19(22)23)17(21)24-8-16(20)18-11-5-6-14-15(7-11)26-9-25-14/h2-7H,8-9H2,1H3,(H,18,20)
InChIKeyKMOVBVCSKOVTOF-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.43
Rot. Bonds5

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2356673) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2356673
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O7/c1-10-12(3-2-4-13(10)19(22)23)17(21)24-8-16(20)18-11-5-6-14-15(7-11)26-9-25-14/h2-7H,8-9H2,1H3,(H,18,20)
InChIKeyKMOVBVCSKOVTOF-UHFFFAOYSA-N
XLogP2.43
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.43
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-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2356673) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is KMOVBVCSKOVTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7/c1-10-12(3-2-4-13(10)19(22)23)17(21)24-8-16(20)18-11-5-6-14-15(7-11)26-9-25-14/h2-7H,8-9H2,1H3,(H,18,20).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 358.31 g/mol, XLogP of 2.43, 5 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-ylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2356673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).