2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid

C11H11ClO5 — CID 117400186

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(Cl)c2c1OCCCO2
InChIInChI=1S/C11H11ClO5/c12-7-3-2-6(8(13)11(14)15)9-10(7)17-5-1-4-16-9/h2-3,8,13H,1,4-5H2,(H,14,15)
InChIKeyRQHUWCCKFMOHIG-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.62
Rot. Bonds2

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid (PubChem CID 117400186) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid
PubChem CID117400186
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(Cl)c2c1OCCCO2
InChIInChI=1S/C11H11ClO5/c12-7-3-2-6(8(13)11(14)15)9-10(7)17-5-1-4-16-9/h2-3,8,13H,1,4-5H2,(H,14,15)
InChIKeyRQHUWCCKFMOHIG-UHFFFAOYSA-N
XLogP1.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-hydroxyacetic acid
CID 117363550
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid
CID 117397450
3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid
CID 117431959
2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
CID 117471799
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)-2-hydroxyacetic acid
CID 117466609
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-3-cyclopropylpropanoic acid
CID 117478021
2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117348416
2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid
CID 117439101
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid
CID 117425109
2-[4-chloro-2,3-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 119019485
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
(2S)-2-(2,4-dichloro-3-methylphenyl)-2-hydroxyacetic acid
CID 125129497

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid (CID 117400186) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid is O=C(O)C(O)c1ccc(Cl)c2c1OCCCO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid?
The InChIKey is RQHUWCCKFMOHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c12-7-3-2-6(8(13)11(14)15)9-10(7)17-5-1-4-16-9/h2-3,8,13H,1,4-5H2,(H,14,15).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid has a molecular weight of 258.66 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 117400186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).