6-chloro-2-(methylamino)-3-nitrobenzonitrile

6-chloro-2-(methylamino)-3-nitrobenzonitrile

CAS: 333458-39-2

Formula: C8H6ClN3O2

SMILES: CNC1=C(C=CC(Cl)=C1C#N)[N+]([O-])=O

IUPAC: 6-chloro-2-(methylamino)-3-nitrobenzonitrile

InChI: InChI=1S/C8H6ClN3O2/c1-11-8-5(4-10)6(9)2-3-7(8)12(13)14/h2-3,11H,1H3

Composition: C (45.41%), H (2.86%), Cl (16.75%), N (19.86%), O (15.12%)

Molar Mass: 211.61

Atom Count: 20

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 211.0148541
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey MFDSRVMMEBXMHC-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 53.1
Topological Polar Surface Area 78.96
Polarizability 19.02
Ring Count 1
Rotatable Bond Count 2

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