Chemical ID: 4530709

c1cc2c(cc1C(=O)N(CC#N)CC#N)OCO2
Chemical ID:
4530709
Name [?]:
N,N-bis(cyanomethyl)benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
c1cc2c(cc1C(=O)N(CC#N)CC#N)OCO2
InChi [?]:
InChI=1/C12H9N3O3/c13-3-5-15(6-4-14)12(16)9-1-2-10-11(7-9)18-8-17-10/h1-2,7H,5-6,8H2
InChi Info:
AuxInfo=1/0/N:1,2,11,14,10,13,5,17,6,3,4,7,12,15,9,8,18,16/E:(3,4)(5,6)(13,14)/rA:18nCCCCCCCONCCNCCNOCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;t11;s9;s13;t14;s4;s16;s3s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H9N3O3
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:5.81294
Area:427.281
Solvation:-4.86908
Coulombic:-37.2503
Bond Count [?]
All:19
Single:13
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:243.218
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:0.31
LogP (Chemaxon):0.63

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Descriptor Annotations

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