2-(2H-1,3-benzodioxol-5-yl)acetonitrile

2-(2H-1,3-benzodioxol-5-yl)acetonitrile

CAS: 4439-02-5

Formula: C9H7NO2

SMILES: N#CCC1=CC2=C(OCO2)C=C1

IUPAC: 2-(2H-1,3-benzodioxol-5-yl)acetonitrile

InChI: InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2

Composition: C (67.08%), H (4.38%), N (8.69%), O (19.85%)

Molar Mass: 161.16

Atom Count: 19

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	161.047678469
Formal Charge	0
FSP3	0.22
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	ZQPBOYASBNAXOZ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	42.11
Topological Polar Surface Area	42.25
Polarizability	16.33
Ring Count	2
Rotatable Bond Count	1

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