2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride

C10H11Cl2NO3 — CID 21438828

IUPAC2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
SMILESCl.NC(Cc1ccc2c(c1)OCO2)C(=O)Cl
InChIInChI=1S/C10H10ClNO3.ClH/c11-10(13)7(12)3-6-1-2-8-9(4-6)15-5-14-8;/h1-2,4,7H,3,5,12H2;1H
InChIKeyZYXSZVXOAIFROL-UHFFFAOYSA-N
MW264.11 g/mol
LogP1.47
Rot. Bonds3

About 2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride

2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride (PubChem CID 21438828) has the molecular formula C10H11Cl2NO3 and a molecular weight of 264.11 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride.

Molecular Properties

Compound Name2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
PubChem CID21438828
Molecular FormulaC10H11Cl2NO3
Molecular Weight264.11 g/mol
Exact Mass263.01
IUPAC Name2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
SMILESCl.NC(Cc1ccc2c(c1)OCO2)C(=O)Cl
InChIInChI=1S/C10H10ClNO3.ClH/c11-10(13)7(12)3-6-1-2-8-9(4-6)15-5-14-8;/h1-2,4,7H,3,5,12H2;1H
InChIKeyZYXSZVXOAIFROL-UHFFFAOYSA-N
XLogP1.47
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 170893090
(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,4-dimethylpentanamide
CID 169286663
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole
CID 12867442
(2S)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpentanamide;hydrochloride
CID 119690339

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride?
The IUPAC name of 2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride (CID 21438828) is 2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride.
What is the SMILES notation for 2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride?
The canonical SMILES for 2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride is Cl.NC(Cc1ccc2c(c1)OCO2)C(=O)Cl.
What is the InChIKey of 2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride?
The InChIKey is ZYXSZVXOAIFROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3.ClH/c11-10(13)7(12)3-6-1-2-8-9(4-6)15-5-14-8;/h1-2,4,7H,3,5,12H2;1H.
What are the key properties of 2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride?
2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride has a molecular weight of 264.11 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride is sourced from PubChem (CID 21438828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).