6-nitro-2,3-dihydro-1H-indene-1-carboxylic acid

• ChemBase ID: 802381
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: C1C(c2cc(ccc2C1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO4/c12-10(13)8-4-2-6-1-3-7(11(14)15)5-9(6)8/h1,3,5,8H,2,4H2,(H,12,13)
• InChIKey: PWEDZHJBRIDVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 6-nitro-2,3-dihydro-1H-indene-1-carboxylic acid
• Synonyms: 1H-INDENE-1-CARBOXYLIC ACID, 2,3-DIHYDRO-6-NITRO-, (+)-

Database IDs

• CAS Number: 174776-68-2

CALCULATED PROPERTIES

• Acid pKa: 3.3038445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.035546005
• LogD (pH = 7.4): -1.2816237
• Log P: 2.14366
• Molar Refractivity: 51.4996 cm^3
• Polarizability: 19.422726 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%