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5-methoxy-2-nitrobenzonitrile

5-methoxy-2-nitrobenzonitrile

CAS: 38469-84-0

Formula: C8H6N2O3

SMILES: COC1=CC(C#N)=C(C=C1)[N+]([O-])=O

IUPAC: 5-methoxy-2-nitrobenzonitrile

InChI: InChI=1S/C8H6N2O3/c1-13-7-2-3-8(10(11)12)6(4-7)5-9/h2-4H,1H3

Composition: C (53.94%), H (3.39%), N (15.73%), O (26.94%)

Molar Mass: 178.147

Atom Count: 19

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 178.037842061
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey GCXTYFJQZDWUNU-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 44.56
Topological Polar Surface Area 76.16
Polarizability 16.61
Ring Count 1
Rotatable Bond Count 2

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