6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid

C15H13NO5 — CID 15645729

IUPAC6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid
SMILESCOc1cccc(Nc2cc3c(cc2C(=O)O)OCO3)c1
InChIInChI=1S/C15H13NO5/c1-19-10-4-2-3-9(5-10)16-12-7-14-13(20-8-21-14)6-11(12)15(17)18/h2-7,16H,8H2,1H3,(H,17,18)
InChIKeyYRAIZXQLFPCVTK-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.87
Rot. Bonds4

About 6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid

6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 15645729) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid
PubChem CID15645729
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid
SMILESCOc1cccc(Nc2cc3c(cc2C(=O)O)OCO3)c1
InChIInChI=1S/C15H13NO5/c1-19-10-4-2-3-9(5-10)16-12-7-14-13(20-8-21-14)6-11(12)15(17)18/h2-7,16H,8H2,1H3,(H,17,18)
InChIKeyYRAIZXQLFPCVTK-UHFFFAOYSA-N
XLogP2.87
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(1,3-benzodioxol-5-yl)-1-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057628
N-[6-(3-methoxyanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113019421
2-fluoro-5-(3-methoxyanilino)benzoic acid
CID 82537034
2-[2-(3-methoxyanilino)phenyl]acetic acid
CID 18546395
(6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone
CID 102171188
N-(1,3-benzodioxol-5-yl)-5-(3-methoxyanilino)pyridine-3-carboxamide
CID 109245269
2,5-bis(4-methoxyanilino)terephthalic acid
CID 3084837
1-N,2-N-bis(3-methoxyphenyl)benzene-1,2-diamine
CID 19351985
2-(3-methoxyanilino)benzoate
CID 6943552
CID 153410783
CID 153410783
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetamide
CID 35229072
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid (CID 15645729) is 6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid is COc1cccc(Nc2cc3c(cc2C(=O)O)OCO3)c1.
What is the InChIKey of 6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is YRAIZXQLFPCVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-19-10-4-2-3-9(5-10)16-12-7-14-13(20-8-21-14)6-11(12)15(17)18/h2-7,16H,8H2,1H3,(H,17,18).
What are the key properties of 6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid?
6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 15645729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).