3-Amino-4-(1,3-benzodioxol-5-ylmethylideneamino)benzoic acid
Basic information
- CAS
914636-42-3- Standard SMILES
Nc1cc(C(=O)O)ccc1N=Cc1ccc2c(c1)OCO2- InChIKey
BZKWQOKSMHKAGI-UHFFFAOYSA-N- Molecular formula
- C15H12N2O4
- Average molar mass
- 284.27 g/mol
- Monoisotopic mass
- 284.07970687
Names & identifiers
- Preferred name
- 3-Amino-4-(1,3-benzodioxol-5-ylmethylideneamino)benzoic acid
- IUPAC
- 3-amino-4-(1,3-benzodioxol-5-ylmethylideneamino)benzoic acid
Names & synonyms
914636-42-33-amino-4-(1-aza-2-benzo[3,4-d]1,3-dioxolen-5-ylvinyl)benzoic acid3-amino-4-{[(2H-1,3-benzodioxol-5-yl)methylidene]amino}benzoic acid3-amino-4-(1,3-benzodioxol-5-ylmethylideneamino)benzoic acidMFCD00170133SCHEMBL12416772DTXSID701186703PLB63642AKOS022169316MS-61693-amino-4-(1,3-benzodioxol-5-ylmethyleneamino)benzoic acid3-Amino-4-[(1,3-benzodioxol-5-ylmethylene)amino]benzoic acid
Database identifiers
- CAS
914636-42-3- PubChem CID
- 2737751
- DTXSID
DTXSID701186703
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 94.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 414
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Compound notes
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