[2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C16H12ClNO5 — CID 2556882

IUPAC[2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1Cl
InChIInChI=1S/C16H12ClNO5/c17-11-3-1-2-4-12(11)18-15(19)8-21-16(20)10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,19)
InChIKeyCRWKZJIQBKJVLE-UHFFFAOYSA-N
MW333.73 g/mol
LogP2.86
Rot. Bonds4

About [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2556882) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2556882
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1Cl
InChIInChI=1S/C16H12ClNO5/c17-11-3-1-2-4-12(11)18-15(19)8-21-16(20)10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,19)
InChIKeyCRWKZJIQBKJVLE-UHFFFAOYSA-N
XLogP2.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2556882) is [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is CRWKZJIQBKJVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5/c17-11-3-1-2-4-12(11)18-15(19)8-21-16(20)10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,19).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 333.73 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2556882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).