6-nitro-2H-chromene-3-carboxylic acid

• ChemBase ID: 279833
• Molecular Formular: C10H7NO5
• Molecular Mass: 221.16628
• Monoisotopic Mass: 221.03242233
• SMILES: C1(=Cc2cc([N+](=O)[O-])ccc2OC1)C(=O)O
• Canonical SMILES: OC(=O)C1=Cc2c(OC1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H7NO5/c12-10(13)7-3-6-4-8(11(14)15)1-2-9(6)16-5-7/h1-4H,5H2,(H,12,13)
• InChIKey: ICQXWPHMLGFCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-nitro-2H-chromene-3-carboxylic acid
• Synonyms: 6-nitro-2H-chromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444958
• PubChem SID: 164335743
• PubChem CID: 16228390

CALCULATED PROPERTIES

• Acid pKa: 2.7701259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1149791
• LogD (pH = 7.4): -1.9445565
• Log P: 1.5517555
• Molar Refractivity: 54.7183 cm^3
• Polarizability: 19.981886 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%