(2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate

C16H13NO5 — CID 2369043

IUPAC(2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1
InChIInChI=1S/C16H13NO5/c18-15(17-12-4-2-1-3-5-12)9-20-16(19)11-6-7-13-14(8-11)22-10-21-13/h1-8H,9-10H2,(H,17,18)
InChIKeyVZVKKWSFCAQRMJ-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.21
Rot. Bonds4

About (2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate

(2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate (PubChem CID 2369043) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate
PubChem CID2369043
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name(2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1
InChIInChI=1S/C16H13NO5/c18-15(17-12-4-2-1-3-5-12)9-20-16(19)11-6-7-13-14(8-11)22-10-21-13/h1-8H,9-10H2,(H,17,18)
InChIKeyVZVKKWSFCAQRMJ-UHFFFAOYSA-N
XLogP2.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate (CID 2369043) is (2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate?
The InChIKey is VZVKKWSFCAQRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c18-15(17-12-4-2-1-3-5-12)9-20-16(19)11-6-7-13-14(8-11)22-10-21-13/h1-8H,9-10H2,(H,17,18).
What are the key properties of (2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate?
(2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate has a molecular weight of 299.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2369043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).