2,4-dimethyl-5-nitrobenzonitrile

2,4-dimethyl-5-nitrobenzonitrile

CAS: 625112-44-9

Formula: C9H8N2O2

SMILES: CC1=CC(C)=C(C=C1C#N)[N+]([O-])=O

IUPAC: 2,4-dimethyl-5-nitrobenzonitrile

InChI: InChI=1S/C9H8N2O2/c1-6-3-7(2)9(11(12)13)4-8(6)5-10/h3-4H,1-2H3

Composition: C (61.36%), H (4.58%), N (15.90%), O (18.16%)

Molar Mass: 176.175

Atom Count: 21

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	176.058577506
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	XFCHWOZARCTQMI-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.18
Topological Polar Surface Area	66.93
Polarizability	17.57
Ring Count	1
Rotatable Bond Count	1

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Purity	LeadTime	CAS	PacketSize	UnitPrice
95%	<5 Days	625112-44-9		$23.96-$216.89$23.96$66.83$216.89