methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate

C13H15NO4 — CID 77419962

IUPACmethyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate
SMILESCOC(=O)C1c2ccc3c(c2CCC1N)OCO3
InChIInChI=1S/C13H15NO4/c1-16-13(15)11-7-3-5-10-12(18-6-17-10)8(7)2-4-9(11)14/h3,5,9,11H,2,4,6,14H2,1H3
InChIKeyDORBGBYZIBDKEW-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.95
Rot. Bonds1

About methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate

methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate (PubChem CID 77419962) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate
PubChem CID77419962
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate
SMILESCOC(=O)C1c2ccc3c(c2CCC1N)OCO3
InChIInChI=1S/C13H15NO4/c1-16-13(15)11-7-3-5-10-12(18-6-17-10)8(7)2-4-9(11)14/h3,5,9,11H,2,4,6,14H2,1H3
InChIKeyDORBGBYZIBDKEW-UHFFFAOYSA-N
XLogP0.95
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate?
The IUPAC name of methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate (CID 77419962) is methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate.
What is the SMILES notation for methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate?
The canonical SMILES for methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate is COC(=O)C1c2ccc3c(c2CCC1N)OCO3.
What is the InChIKey of methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate?
The InChIKey is DORBGBYZIBDKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-16-13(15)11-7-3-5-10-12(18-6-17-10)8(7)2-4-9(11)14/h3,5,9,11H,2,4,6,14H2,1H3.
What are the key properties of methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate?
methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole-6-carboxylate is sourced from PubChem (CID 77419962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).