2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid

C10H9ClO4 — CID 117329355

IUPAC2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1c(Cl)ccc2c1OCO2
InChIInChI=1S/C10H9ClO4/c1-5(10(12)13)8-6(11)2-3-7-9(8)15-4-14-7/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyPLCFVENTCBYZJS-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.26
Rot. Bonds2

About 2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid

2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid (PubChem CID 117329355) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid
PubChem CID117329355
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid
SMILESCC(C(=O)O)c1c(Cl)ccc2c1OCO2
InChIInChI=1S/C10H9ClO4/c1-5(10(12)13)8-6(11)2-3-7-9(8)15-4-14-7/h2-3,5H,4H2,1H3,(H,12,13)
InChIKeyPLCFVENTCBYZJS-UHFFFAOYSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117302567
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid
CID 117469926
3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117381011
2-(6-chloro-2,3-dihydroxyphenyl)propanoic acid
CID 117308570
1-(4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117373358
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
2-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 130512139
2-(2-chloro-6-hydroxyphenyl)propanoic acid
CID 84733802
2-(4-diethoxyphosphoryl-1,3-benzodioxol-5-yl)propanoic acid
CID 152757780
2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117389740
2-[1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]piperidin-4-yl]-2-hydroxyacetic acid
CID 166274359

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid?
The IUPAC name of 2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid (CID 117329355) is 2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid.
What is the SMILES notation for 2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid?
The canonical SMILES for 2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid is CC(C(=O)O)c1c(Cl)ccc2c1OCO2.
What is the InChIKey of 2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid?
The InChIKey is PLCFVENTCBYZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-5(10(12)13)8-6(11)2-3-7-9(8)15-4-14-7/h2-3,5H,4H2,1H3,(H,12,13).
What are the key properties of 2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid?
2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid has a molecular weight of 228.63 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid is sourced from PubChem (CID 117329355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).