Chemical ID: 4145830

Cc1cccc(c1)C=C(C#N)c2[nH]c(=O)c3ccccc3n2
Chemical ID:
4145830
Name [?]:
3-(m-tolyl)-2-(4-oxo-3H-quinazolin-2-yl)-prop-2-enenitrile
SMILES [?]:
Cc1cccc(c1)C=C(C#N)c2[nH]c(=O)c3ccccc3n2
InChi [?]:
InChI=1/C18H13N3O/c1-12-5-4-6-13(9-12)10-14(11-19)17-20-16-8-3-2-7-15(16)18(22)21-17/h2-10H,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,19,4,3,5,17,20,7,8,10,2,6,9,16,21,12,14,11,22,13,15/rA:22nCCCCCCCCCCNCNCOCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;t10;s9;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;d12s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13N3O
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.0494
Area:483.914
Solvation:-2.04845
Coulombic:-32.6541
Bond Count [?]
All:24
Single:14
Double:9
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:287.315
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.0
LogP (Chemaxon):3.56

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