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1,3-dimethyl 2-(5-bromo-3-cyanopyridin-2-yl)propanedioate

1,3-dimethyl 2-(5-bromo-3-cyanopyridin-2-yl)propanedioate

CAS: 1365271-81-3

Formula: C11H9BrN2O4

SMILES: COC(=O)C(C(=O)OC)C1=NC=C(Br)C=C1C#N

IUPAC: 1,3-dimethyl 2-(5-bromo-3-cyanopyridin-2-yl)propanedioate

InChI: InChI=1S/C11H9BrN2O4/c1-17-10(15)8(11(16)18-2)9-6(4-13)3-7(12)5-14-9/h3,5,8H,1-2H3

Composition: C (42.20%), H (2.90%), Br (25.52%), N (8.95%), O (20.44%)

Molar Mass: 313.107

Atom Count: 27

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 311.97457
Formal Charge 0
FSP3 0.27
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey FRLUYRQJDNDOEF-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 64.01
Topological Polar Surface Area 89.28
Polarizability 25.09
Ring Count 1
Rotatable Bond Count 5

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