2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride

C9H9ClO4 — CID 67706541

IUPAC2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C9H8O4.ClH/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7;/h1-3H,4-5H2,(H,10,11);1H
InChIKeyQQGWEWSWOKBDHS-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.46
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride

2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride (PubChem CID 67706541) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
PubChem CID67706541
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Name2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C9H8O4.ClH/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7;/h1-3H,4-5H2,(H,10,11);1H
InChIKeyQQGWEWSWOKBDHS-UHFFFAOYSA-N
XLogP1.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803
3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid
CID 601441
2-[3-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]acetic acid
CID 19857302
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82886489
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one
CID 158526920
5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82084023
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride (CID 67706541) is 2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride is Cl.O=C(O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride?
The InChIKey is QQGWEWSWOKBDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.ClH/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7;/h1-3H,4-5H2,(H,10,11);1H.
What are the key properties of 2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride?
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride has a molecular weight of 216.62 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride is sourced from PubChem (CID 67706541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).