3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid

C10H8ClNO5 — CID 62231463

IUPAC3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H8ClNO5/c11-5-1-7-8(17-4-16-7)2-6(5)12-9(13)3-10(14)15/h1-2H,3-4H2,(H,12,13)(H,14,15)
InChIKeyXRJYSOFOBHEINR-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.48
Rot. Bonds3

About 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid

3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid (PubChem CID 62231463) has the molecular formula C10H8ClNO5 and a molecular weight of 257.63 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
PubChem CID62231463
Molecular FormulaC10H8ClNO5
Molecular Weight257.63 g/mol
Exact Mass257.01
IUPAC Name3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H8ClNO5/c11-5-1-7-8(17-4-16-7)2-6(5)12-9(13)3-10(14)15/h1-2H,3-4H2,(H,12,13)(H,14,15)
InChIKeyXRJYSOFOBHEINR-UHFFFAOYSA-N
XLogP1.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid 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

N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
2-(4-aminophenyl)-N-(6-chloro-1,3-benzodioxol-5-yl)acetamide
CID 43703608
3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122075057
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide
CID 112722706
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)acetamide
CID 18103899
N-(6-chloro-1,3-benzodioxol-5-yl)-2-piperidin-4-ylacetamide
CID 61029942
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 43616646
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897911
2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide;hydrochloride
CID 119275630
2-hydroxyethyl N-(6-chloro-1,3-benzodioxol-5-yl)carbamate
CID 79346610
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 75402223

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid (CID 62231463) is 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid?
The InChIKey is XRJYSOFOBHEINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5/c11-5-1-7-8(17-4-16-7)2-6(5)12-9(13)3-10(14)15/h1-2H,3-4H2,(H,12,13)(H,14,15).
What are the key properties of 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid?
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid has a molecular weight of 257.63 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62231463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).