(E)-4-(2-Nitrovinyl)-1H-indole - CAS 851192-48-8

Catalog:	BB075778
Product Name:	(E)-4-(2-Nitrovinyl)-1H-indole
CAS:	851192-48-8
Synonyms:	4-[(1E)-2-Nitroethenyl]-1H-indole

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	4-[(E)-2-nitroethenyl]-1H-indole
Description:	(E)-4-(2-Nitrovinyl)-1H-indole is a useful intermediate in the preparation of ropinirole medication. A medication used in the treatment of Parkinson's diseases and restless legs syndrome.
Molecular Weight:	188.18
Molecular Formula:	C10H8N2O2
Canonical SMILES:	C1=CC(=C2C=CNC2=C1)C=C[N+](=O)[O-]
InChI:	InChI=1S/C10H8N2O2/c13-12(14)7-5-8-2-1-3-10-9(8)4-6-11-10/h1-7,11H/b7-5+
InChI Key:	DQVWAEMRCAYLKH-FNORWQNLSA-N
References:	Bosch C., et al. From PCT Int. Appl. (2005), WO 2005040115 A1 20050506.

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	247
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	188.058577502
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	188.058577502
Rotatable Bond Count:	1
Topological Polar Surface Area:	61.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3