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

C9H9NO4 — CID 84665868

IUPACmethyl 6-amino-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)c1cc(N)cc2c1OCO2
InChIInChI=1S/C9H9NO4/c1-12-9(11)6-2-5(10)3-7-8(6)14-4-13-7/h2-3H,4,10H2,1H3
InChIKeyHJDDXTWLNDMDRA-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.78
Rot. Bonds1

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

methyl 6-amino-1,3-benzodioxole-4-carboxylate (PubChem CID 84665868) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is methyl 6-amino-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-1,3-benzodioxole-4-carboxylate
PubChem CID84665868
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Namemethyl 6-amino-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)c1cc(N)cc2c1OCO2
InChIInChI=1S/C9H9NO4/c1-12-9(11)6-2-5(10)3-7-8(6)14-4-13-7/h2-3H,4,10H2,1H3
InChIKeyHJDDXTWLNDMDRA-UHFFFAOYSA-N
XLogP0.78
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.78
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 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855
methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate
CID 59549391
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate
CID 68791362
8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 91438223
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
CID 11850314
methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate
CID 25230852
7-bromo-1,3-benzodioxol-5-amine
CID 136574209
methyl 5-amino-3-hydroxy-2-methylbenzoate
CID 131366361

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl 6-amino-1,3-benzodioxole-4-carboxylate (CID 84665868) is methyl 6-amino-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl 6-amino-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl 6-amino-1,3-benzodioxole-4-carboxylate is COC(=O)c1cc(N)cc2c1OCO2.
What is the InChIKey of methyl 6-amino-1,3-benzodioxole-4-carboxylate?
The InChIKey is HJDDXTWLNDMDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-12-9(11)6-2-5(10)3-7-8(6)14-4-13-7/h2-3H,4,10H2,1H3.
What are the key properties of methyl 6-amino-1,3-benzodioxole-4-carboxylate?
methyl 6-amino-1,3-benzodioxole-4-carboxylate has a molecular weight of 195.17 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 84665868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).