3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

C12H12ClNO5 — CID 117460092

IUPAC3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESNCC(C(=O)O)c1c(Cl)cc(C=O)c2c1OCCO2
InChIInChI=1S/C12H12ClNO5/c13-8-3-6(5-15)10-11(19-2-1-18-10)9(8)7(4-14)12(16)17/h3,5,7H,1-2,4,14H2,(H,16,17)
InChIKeyRMMKIYWFMUMJHJ-UHFFFAOYSA-N
MW285.68 g/mol
LogP1.05
Rot. Bonds4

About 3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (PubChem CID 117460092) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is 3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
PubChem CID117460092
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESNCC(C(=O)O)c1c(Cl)cc(C=O)c2c1OCCO2
InChIInChI=1S/C12H12ClNO5/c13-8-3-6(5-15)10-11(19-2-1-18-10)9(8)7(4-14)12(16)17/h3,5,7H,1-2,4,14H2,(H,16,17)
InChIKeyRMMKIYWFMUMJHJ-UHFFFAOYSA-N
XLogP1.05
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic 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

4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117460094
3-amino-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117397479
3-amino-2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346381
3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117486105
ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117481047
3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
CID 117496459
7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 84691418
3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117470303
3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid
CID 117431959
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 82392056
5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 117452300
3-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117350255

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The IUPAC name of 3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (CID 117460092) is 3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is NCC(C(=O)O)c1c(Cl)cc(C=O)c2c1OCCO2.
What is the InChIKey of 3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The InChIKey is RMMKIYWFMUMJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c13-8-3-6(5-15)10-11(19-2-1-18-10)9(8)7(4-14)12(16)17/h3,5,7H,1-2,4,14H2,(H,16,17).
What are the key properties of 3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid has a molecular weight of 285.68 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is sourced from PubChem (CID 117460092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).