3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid

C11H11ClO4 — CID 115062714

IUPAC3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid
SMILESO=C(O)CCC1OCc2cc(Cl)ccc2O1
InChIInChI=1S/C11H11ClO4/c12-8-1-2-9-7(5-8)6-15-11(16-9)4-3-10(13)14/h1-2,5,11H,3-4,6H2,(H,13,14)
InChIKeyHCTXKNSEYOPFND-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.44
Rot. Bonds3

About 3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid

3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid (PubChem CID 115062714) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid
PubChem CID115062714
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid
SMILESO=C(O)CCC1OCc2cc(Cl)ccc2O1
InChIInChI=1S/C11H11ClO4/c12-8-1-2-9-7(5-8)6-15-11(16-9)4-3-10(13)14/h1-2,5,11H,3-4,6H2,(H,13,14)
InChIKeyHCTXKNSEYOPFND-UHFFFAOYSA-N
XLogP2.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-2-yl)methanol
CID 115062747
3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid
CID 84692155
(6-chloro-4H-1,3-benzodioxin-2-yl)methanamine
CID 115062690
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carboxamide
CID 66893695
3-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanoic acid
CID 84635818
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
5-chloro-N-cyclopropyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43577374
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360253
3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid (CID 115062714) is 3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid is O=C(O)CCC1OCc2cc(Cl)ccc2O1.
What is the InChIKey of 3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid?
The InChIKey is HCTXKNSEYOPFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-8-1-2-9-7(5-8)6-15-11(16-9)4-3-10(13)14/h1-2,5,11H,3-4,6H2,(H,13,14).
What are the key properties of 3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid?
3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid has a molecular weight of 242.66 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid is sourced from PubChem (CID 115062714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).