methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C10H11NO4 — CID 3146109

IUPACmethyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1N)OCCO2
InChIInChI=1S/C10H11NO4/c1-13-10(12)6-4-8-9(5-7(6)11)15-3-2-14-8/h4-5H,2-3,11H2,1H3
InChIKeyFOTPSTARXZXRFU-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.83
Rot. Bonds1

About methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate

methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 3146109) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID3146109
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1N)OCCO2
InChIInChI=1S/C10H11NO4/c1-13-10(12)6-4-8-9(5-7(6)11)15-3-2-14-8/h4-5H,2-3,11H2,1H3
InChIKeyFOTPSTARXZXRFU-UHFFFAOYSA-N
XLogP0.83
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.83
H-Bond Donors ≤ 51
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 methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 3146109) is methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COC(=O)c1cc2c(cc1N)OCCO2.
What is the InChIKey of methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is FOTPSTARXZXRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-13-10(12)6-4-8-9(5-7(6)11)15-3-2-14-8/h4-5H,2-3,11H2,1H3.
What are the key properties of methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 209.20 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 3146109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).