3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid

C10H9ClO4 — CID 84692155

IUPAC3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid
SMILESO=C(O)CCC1Oc2ccc(Cl)cc2O1
InChIInChI=1S/C10H9ClO4/c11-6-1-2-7-8(5-6)15-10(14-7)4-3-9(12)13/h1-2,5,10H,3-4H2,(H,12,13)
InChIKeyNRIXIEFSKRYLTG-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.30
Rot. Bonds3

About 3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid

3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid (PubChem CID 84692155) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid
PubChem CID84692155
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid
SMILESO=C(O)CCC1Oc2ccc(Cl)cc2O1
InChIInChI=1S/C10H9ClO4/c11-6-1-2-7-8(5-6)15-10(14-7)4-3-9(12)13/h1-2,5,10H,3-4H2,(H,12,13)
InChIKeyNRIXIEFSKRYLTG-UHFFFAOYSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid
CID 115062714
(5-chloro-1,3-benzodioxol-2-yl)methanol
CID 115062717
3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride
CID 67779822
3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid
CID 84635818
3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738904
3-(7-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738905
5-chloro-1,3-benzodioxole;propanoic acid
CID 67761834
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid
CID 40507985
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid (CID 84692155) is 3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid is O=C(O)CCC1Oc2ccc(Cl)cc2O1.
What is the InChIKey of 3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid?
The InChIKey is NRIXIEFSKRYLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c11-6-1-2-7-8(5-6)15-10(14-7)4-3-9(12)13/h1-2,5,10H,3-4H2,(H,12,13).
What are the key properties of 3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid?
3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid has a molecular weight of 228.63 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid is sourced from PubChem (CID 84692155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).