ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate

C12H13NO5 — CID 713232

IUPACethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate
SMILESCCOC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C12H13NO5/c1-3-16-12(15)13-9-5-11-10(17-6-18-11)4-8(9)7(2)14/h4-5H,3,6H2,1-2H3,(H,13,15)
InChIKeyUNKSPLWFAUWNAP-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.19
Rot. Bonds3

About ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate

ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate (PubChem CID 713232) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate
PubChem CID713232
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate
SMILESCCOC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C12H13NO5/c1-3-16-12(15)13-9-5-11-10(17-6-18-11)4-8(9)7(2)14/h4-5H,3,6H2,1-2H3,(H,13,15)
InChIKeyUNKSPLWFAUWNAP-UHFFFAOYSA-N
XLogP2.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate (CID 713232) is ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate is CCOC(=O)Nc1cc2c(cc1C(C)=O)OCO2.
What is the InChIKey of ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate?
The InChIKey is UNKSPLWFAUWNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-3-16-12(15)13-9-5-11-10(17-6-18-11)4-8(9)7(2)14/h4-5H,3,6H2,1-2H3,(H,13,15).
What are the key properties of ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate?
ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate has a molecular weight of 251.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(6-acetyl-1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 713232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).