3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid

C12H16N2O4 — CID 89397085

IUPAC3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid
SMILESCc1cc(N)c2c(c1N)OC(CCC(=O)O)CO2
InChIInChI=1S/C12H16N2O4/c1-6-4-8(13)11-12(10(6)14)18-7(5-17-11)2-3-9(15)16/h4,7H,2-3,5,13-14H2,1H3,(H,15,16)
InChIKeyIOMQSVIBVKJQMV-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.16
Rot. Bonds3

About 3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid

3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid (PubChem CID 89397085) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid
PubChem CID89397085
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid
SMILESCc1cc(N)c2c(c1N)OC(CCC(=O)O)CO2
InChIInChI=1S/C12H16N2O4/c1-6-4-8(13)11-12(10(6)14)18-7(5-17-11)2-3-9(15)16/h4,7H,2-3,5,13-14H2,1H3,(H,15,16)
InChIKeyIOMQSVIBVKJQMV-UHFFFAOYSA-N
XLogP1.16
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid?
The IUPAC name of 3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid (CID 89397085) is 3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid.
What is the SMILES notation for 3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid?
The canonical SMILES for 3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid is Cc1cc(N)c2c(c1N)OC(CCC(=O)O)CO2.
What is the InChIKey of 3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid?
The InChIKey is IOMQSVIBVKJQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-6-4-8(13)11-12(10(6)14)18-7(5-17-11)2-3-9(15)16/h4,7H,2-3,5,13-14H2,1H3,(H,15,16).
What are the key properties of 3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid?
3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid is sourced from PubChem (CID 89397085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).