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N,N-bis(cyanomethyl)-3,4-dimethylbenzamide

N,N-bis(cyanomethyl)-3,4-dimethylbenzamide

Formula: C13H13N3O

SMILES: CC1=CC=C(C=C1C)C(=O)N(CC#N)CC#N

IUPAC: N,N-bis(cyanomethyl)-3,4-dimethylbenzamide

InChI: InChI=1S/C13H13N3O/c1-10-3-4-12(9-11(10)2)13(17)16(7-5-14)8-6-15/h3-4,9H,7-8H2,1-2H3

Composition: C (68.70%), H (5.77%), N (18.49%), O (7.04%)

Molar Mass: 227.267

Atom Count: 30

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 227.105862051
Formal Charge 0
FSP3 0.31
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey PVXVKOMTIBHCGI-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 65.14
Topological Polar Surface Area 67.89
Polarizability 23.75
Ring Count 1
Rotatable Bond Count 3

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C13H13N3O $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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