2-[(2E)-3-(6-bromo-2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid

2-[(2E)-3-(6-bromo-2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid

Formula: C18H11BrN2O5

SMILES: OC(=O)C1=CC=CC=C1NC(=O)C(=CC1=CC2=C(OCO2)C=C1Br)C#N

IUPAC: 2-[(2E)-3-(6-bromo-2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid

InChI: InChI=1S/C18H11BrN2O5/c19-13-7-16-15(25-9-26-16)6-10(13)5-11(8-20)17(22)21-14-4-2-1-3-12(14)18(23)24/h1-7H,9H2,(H,21,22)(H,23,24)/b11-5+

Composition: C (52.07%), H (2.67%), Br (19.24%), N (6.75%), O (19.27%)

Molar Mass: 415.199

Atom Count: 37

Heavy Atom Count: 26

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	413.985134
Formal Charge	0
FSP3	0.06
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	MDCVJSTUGFDXJJ-VZUCSPMQSA-N
Lipinski's Rule of Five	1
Molar Refractivity	97.04
Topological Polar Surface Area	108.65
Polarizability	35.84
Ring Count	3
Rotatable Bond Count	4

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C18H11BrN2O5		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00