5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride

C9H10ClNO4 — CID 84819848

IUPAC5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride
SMILESCl.Nc1ccc(C(=O)O)c2c1OCCO2
InChIInChI=1S/C9H9NO4.ClH/c10-6-2-1-5(9(11)12)7-8(6)14-4-3-13-7;/h1-2H,3-4,10H2,(H,11,12);1H
InChIKeyHDVOJJZIQXGNQC-UHFFFAOYSA-N
MW231.63 g/mol
LogP1.16
Rot. Bonds1

About 5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride

5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride (PubChem CID 84819848) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is 5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride
PubChem CID84819848
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride
SMILESCl.Nc1ccc(C(=O)O)c2c1OCCO2
InChIInChI=1S/C9H9NO4.ClH/c10-6-2-1-5(9(11)12)7-8(6)14-4-3-13-7;/h1-2H,3-4,10H2,(H,11,12);1H
InChIKeyHDVOJJZIQXGNQC-UHFFFAOYSA-N
XLogP1.16
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride?
The IUPAC name of 5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride (CID 84819848) is 5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride?
The canonical SMILES for 5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride is Cl.Nc1ccc(C(=O)O)c2c1OCCO2.
What is the InChIKey of 5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride?
The InChIKey is HDVOJJZIQXGNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4.ClH/c10-6-2-1-5(9(11)12)7-8(6)14-4-3-13-7;/h1-2H,3-4,10H2,(H,11,12);1H.
What are the key properties of 5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride?
5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride has a molecular weight of 231.63 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 84819848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).