1H-Indole-3-carboxylicacid, 5-nitro- (6958-37-8)

The 5-Nitroindole-3-carboxylic acid, with the CAS registry number 6958-37-8, is also known as 1H-Indole-3-carboxylic acid, 5-nitro-. It belongs to the product category of Indole. This chemical's molecular formula is C₉H₆N₂O₄ and molecular weight is 206.15. Its IUPAC name is called 5-nitro-1H-indole-3-carboxylic acid.

Physical properties of 5-Nitroindole-3-carboxylic acid: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.43; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.25; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.761; (12)Molar Refractivity: 52 cm³; (13)Molar Volume: 126.2 cm³; (14)Surface Tension: 89.5 dyne/cm; (15)Density: 1.632 g/cm³; (16)Flash Point: 268.8 °C; (17)Enthalpy of Vaporization: 83.58 kJ/mol; (18)Boiling Point: 520.8 °C at 760 mmHg; (19)Vapour Pressure: 1.13E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)C(=O)O
(2)InChI: InChI=1S/C9H6N2O4/c12-9(13)7-4-10-8-2-1-5(11(14)15)3-6(7)8/h1-4,10H,(H,12,13)
(3)InChIKey: OOOJXNVTVWRZMA-UHFFFAOYSA-N