2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

C12H13ClO4 — CID 117394998

IUPAC2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCc1cc2c(c(Cl)c1C(C)C(=O)O)OCCO2
InChIInChI=1S/C12H13ClO4/c1-6-5-8-11(17-4-3-16-8)10(13)9(6)7(2)12(14)15/h5,7H,3-4H2,1-2H3,(H,14,15)
InChIKeyHIAODTTVLRCGRC-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.61
Rot. Bonds2

About 2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (PubChem CID 117394998) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
PubChem CID117394998
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCc1cc2c(c(Cl)c1C(C)C(=O)O)OCCO2
InChIInChI=1S/C12H13ClO4/c1-6-5-8-11(17-4-3-16-8)10(13)9(6)7(2)12(14)15/h5,7H,3-4H2,1-2H3,(H,14,15)
InChIKeyHIAODTTVLRCGRC-UHFFFAOYSA-N
XLogP2.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344615
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117439139
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490198
5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-ol
CID 84692201
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117484672
3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117475203
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetic acid
CID 117411285
2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 117403201
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726
2-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117458635
2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117400482
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The IUPAC name of 2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (CID 117394998) is 2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.
What is the SMILES notation for 2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The canonical SMILES for 2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is Cc1cc2c(c(Cl)c1C(C)C(=O)O)OCCO2.
What is the InChIKey of 2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The InChIKey is HIAODTTVLRCGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-6-5-8-11(17-4-3-16-8)10(13)9(6)7(2)12(14)15/h5,7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is sourced from PubChem (CID 117394998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).