3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid

C11H12ClNO4 — CID 117397486

IUPAC3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid
SMILESNCC(C(=O)O)c1cc2c(cc1Cl)COCO2
InChIInChI=1S/C11H12ClNO4/c12-9-1-6-4-16-5-17-10(6)2-7(9)8(3-13)11(14)15/h1-2,8H,3-5,13H2,(H,14,15)
InChIKeyJXBPLZWKKCDFEM-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.33
Rot. Bonds3

About 3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid

3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid (PubChem CID 117397486) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid
PubChem CID117397486
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid
SMILESNCC(C(=O)O)c1cc2c(cc1Cl)COCO2
InChIInChI=1S/C11H12ClNO4/c12-9-1-6-4-16-5-17-10(6)2-7(9)8(3-13)11(14)15/h1-2,8H,3-5,13H2,(H,14,15)
InChIKeyJXBPLZWKKCDFEM-UHFFFAOYSA-N
XLogP1.33
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117385454
3-amino-2-(6-chloro-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117397484
3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 117401121
6,7-dichloro-4H-1,3-benzodioxine
CID 90695645
3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117429709
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117385448
3-amino-3-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117385437
O-[(6-chloro-4H-1,3-benzodioxin-7-yl)methyl]hydroxylamine
CID 117307236
1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid
CID 117425098
3-amino-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117397479
2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid
CID 82392055

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid?
The IUPAC name of 3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid (CID 117397486) is 3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid is NCC(C(=O)O)c1cc2c(cc1Cl)COCO2.
What is the InChIKey of 3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid?
The InChIKey is JXBPLZWKKCDFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c12-9-1-6-4-16-5-17-10(6)2-7(9)8(3-13)11(14)15/h1-2,8H,3-5,13H2,(H,14,15).
What are the key properties of 3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid?
3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid has a molecular weight of 257.67 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid is sourced from PubChem (CID 117397486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).