5-(2-aminoethyl)-1,3-benzodioxol-2-one

C9H9NO3 — CID 84656757

IUPAC5-(2-aminoethyl)-1,3-benzodioxol-2-one
SMILESNCCc1ccc2oc(=O)oc2c1
InChIInChI=1S/C9H9NO3/c10-4-3-6-1-2-7-8(5-6)13-9(11)12-7/h1-2,5H,3-4,10H2
InChIKeyYKMZARMMKICBDO-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.89
Rot. Bonds2

About 5-(2-aminoethyl)-1,3-benzodioxol-2-one

5-(2-aminoethyl)-1,3-benzodioxol-2-one (PubChem CID 84656757) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-1,3-benzodioxol-2-one
PubChem CID84656757
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name5-(2-aminoethyl)-1,3-benzodioxol-2-one
SMILESNCCc1ccc2oc(=O)oc2c1
InChIInChI=1S/C9H9NO3/c10-4-3-6-1-2-7-8(5-6)13-9(11)12-7/h1-2,5H,3-4,10H2
InChIKeyYKMZARMMKICBDO-UHFFFAOYSA-N
XLogP0.89
TPSA69.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[2-(2-oxo-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 71398963
1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione
CID 71249264
2-(2-bromo-1-benzofuran-5-yl)ethanamine
CID 83898777
5-(2-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 28916712
5-(pyridin-3-ylmethyl)-1,3-benzodioxol-2-one
CID 13475600
2-[6-(2-aminoethyl)naphthalen-2-yl]ethanamine
CID 20633654
2-(2-tert-butyl-1-benzofuran-5-yl)ethanamine
CID 84683071
2-[4-(2-aminoethyl)phenyl]ethanamine;hydroiodide
CID 175484243
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
2-oxo-1,3-benzodioxole-5-carboxamide
CID 21398782
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
2-(4-bromo-3-fluorophenyl)ethanamine
CID 66915310

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1,3-benzodioxol-2-one?
The IUPAC name of 5-(2-aminoethyl)-1,3-benzodioxol-2-one (CID 84656757) is 5-(2-aminoethyl)-1,3-benzodioxol-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-1,3-benzodioxol-2-one?
The canonical SMILES for 5-(2-aminoethyl)-1,3-benzodioxol-2-one is NCCc1ccc2oc(=O)oc2c1.
What is the InChIKey of 5-(2-aminoethyl)-1,3-benzodioxol-2-one?
The InChIKey is YKMZARMMKICBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c10-4-3-6-1-2-7-8(5-6)13-9(11)12-7/h1-2,5H,3-4,10H2.
What are the key properties of 5-(2-aminoethyl)-1,3-benzodioxol-2-one?
5-(2-aminoethyl)-1,3-benzodioxol-2-one has a molecular weight of 179.17 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1,3-benzodioxol-2-one is sourced from PubChem (CID 84656757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).