[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate

C18H16N2O7 — CID 24816595

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESCC(OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O7/c1-11(27-18(22)13-3-2-4-14(8-13)20(23)24)17(21)19-9-12-5-6-15-16(7-12)26-10-25-15/h2-8,11H,9-10H2,1H3,(H,19,21)
InChIKeyYTSZUYILWIECTG-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.19
Rot. Bonds6

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate (PubChem CID 24816595) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
PubChem CID24816595
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESCC(OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O7/c1-11(27-18(22)13-3-2-4-14(8-13)20(23)24)17(21)19-9-12-5-6-15-16(7-12)26-10-25-15/h2-8,11H,9-10H2,1H3,(H,19,21)
InChIKeyYTSZUYILWIECTG-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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 [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate (CID 24816595) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate is CC(OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate?
The InChIKey is YTSZUYILWIECTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-11(27-18(22)13-3-2-4-14(8-13)20(23)24)17(21)19-9-12-5-6-15-16(7-12)26-10-25-15/h2-8,11H,9-10H2,1H3,(H,19,21).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate has a molecular weight of 372.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 24816595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).