[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate

C18H16N2O7 — CID 2454842

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O7/c21-17(19-9-13-3-6-15-16(7-13)27-11-26-15)10-25-18(22)8-12-1-4-14(5-2-12)20(23)24/h1-7H,8-11H2,(H,19,21)
InChIKeyBAFOUFGCLYTNIH-UHFFFAOYSA-N
MW372.33 g/mol
LogP1.73
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate (PubChem CID 2454842) 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-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate
PubChem CID2454842
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O7/c21-17(19-9-13-3-6-15-16(7-13)27-11-26-15)10-25-18(22)8-12-1-4-14(5-2-12)20(23)24/h1-7H,8-11H2,(H,19,21)
InChIKeyBAFOUFGCLYTNIH-UHFFFAOYSA-N
XLogP1.73
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 51.73
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

CID 270357
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CID 1529752
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CID 24816595
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CID 3240584
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CID 4020031
CID 4020031
CID 870369
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CID 774814
CID 774814
CID 272267
CID 272267
CID 2342500
CID 2342500
CID 2944202
CID 2944202
CID 4885361
CID 4885361
CID 16341283
CID 16341283

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate (CID 2454842) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate is O=C(COC(=O)Cc1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate?
The InChIKey is BAFOUFGCLYTNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c21-17(19-9-13-3-6-15-16(7-13)27-11-26-15)10-25-18(22)8-12-1-4-14(5-2-12)20(23)24/h1-7H,8-11H2,(H,19,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate has a molecular weight of 372.33 g/mol, XLogP of 1.73, 7 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-(4-nitrophenyl)acetate is sourced from PubChem (CID 2454842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).