Chemical ID: 4777186

C#Cc1cccc(c1)N2C(=O)C=CC2=O
Chemical ID:
4777186
Name [?]:
1-(3-ethynylphenyl)pyrrole-2,5-dione
SMILES [?]:
C#Cc1cccc(c1)N2C(=O)C=CC2=O
InChi [?]:
InChI=1/C12H7NO2/c1-2-9-4-3-5-10(8-9)13-11(14)6-7-12(13)15/h1,3-8H
InChi Info:
AuxInfo=1/0/N:1,2,5,4,6,12,13,8,3,7,10,14,9,11,15/E:(6,7)(11,12)(14,15)/rA:15nCCCCCCCCNCOCCCO/rB:t1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;d12;s9s13;d14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H7NO2
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:6.79908
Area:369.976
Solvation:-2.45031
Coulombic:-27.6432
Bond Count [?]
All:16
Single:9
Double:6
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:197.19
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.53
LogP (Chemaxon):1.57

Name Annotations

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Descriptor Annotations

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