methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate

C10H11NO4 — CID 59549391

IUPACmethyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)c1c(N)c(C)cc2c1OCO2
InChIInChI=1S/C10H11NO4/c1-5-3-6-9(15-4-14-6)7(8(5)11)10(12)13-2/h3H,4,11H2,1-2H3
InChIKeyLYTQKQJNXOIIRS-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.09
Rot. Bonds1

About methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate

methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate (PubChem CID 59549391) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate
PubChem CID59549391
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)c1c(N)c(C)cc2c1OCO2
InChIInChI=1S/C10H11NO4/c1-5-3-6-9(15-4-14-6)7(8(5)11)10(12)13-2/h3H,4,11H2,1-2H3
InChIKeyLYTQKQJNXOIIRS-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate
CID 68791362
methyl 6-amino-1,3-benzodioxole-4-carboxylate
CID 84665868
methyl 2-amino-6-bromo-3,5-dimethylbenzoate
CID 102741946
methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855
methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate
CID 24886180
methyl 2-amino-6-fluoro-5-methoxy-3-methylbenzoate
CID 102741920
methyl 2-amino-6-bromo-5-methoxy-3-methylbenzoate
CID 151904268
methyl 2,6-diamino-4-methylbenzoate
CID 57005581
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
methyl 3-amino-2,6-dichloro-4-methylbenzoate
CID 58277770
methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate
CID 172794525
N-(7-methyl-1,3-benzodioxol-5-yl)acetamide
CID 59429949

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate (CID 59549391) is methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate is COC(=O)c1c(N)c(C)cc2c1OCO2.
What is the InChIKey of methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate?
The InChIKey is LYTQKQJNXOIIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-5-3-6-9(15-4-14-6)7(8(5)11)10(12)13-2/h3H,4,11H2,1-2H3.
What are the key properties of methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate?
methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate has a molecular weight of 209.20 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 59549391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).