2-(Carboxymethyl)-3-nitrobenzoic acid
Basic information
- CAS
90322-71-7- Standard SMILES
O=C(O)Cc1c(C(=O)O)cccc1[N+](=O)[O-]- InChIKey
UFRSEFOBTSXXFJ-UHFFFAOYSA-N- Molecular formula
- C9H7NO6
- Average molar mass
- 225.15 g/mol
- Monoisotopic mass
- 225.02733694
Names & identifiers
- Preferred name
- 2-(Carboxymethyl)-3-nitrobenzoic acid
- IUPAC
- 2-(carboxymethyl)-3-nitrobenzoic acid
- English name
- 2-Carboxy-6-nitrobenzeneacetic acid
- Molecular formula
- C9H7NO6
- Molecular weight
- 225.15
Names & synonyms
2-(carboxymethyl)-3-nitrobenzoic acid90322-71-7DTXSID30563491RefChem:253458DTXCID905142672-CARBETHOXY-3-NITROBENZOICACID6-nitrohomophthalic acidSCHEMBL203393632-CARBETHOXY-3-NITROBENZOIC ACID2-carboxy-6-nitrobenzeneacetic acidBenzeneacetic acid, 2-carboxy-6-nitro-3-NITROPHTHALHYDRAZIDE( 5-NITRO-2,3- DIHYDRO-1,4-PHTHALAZINEDIONE)
Database identifiers
- CAS
90322-71-7- PubChem CID
- 14740975
- DTXSID
DTXSID30563491
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Boiling point
- 451 · 451.0±35.0 °C(Predicted)
- Density
- 1.594 · 1.594
- pka
- 2.66 · 2.66±0.15(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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