Chemical ID: 5608580

Cc1c(c([nH]c1C(=O)[O-])C)C(=O)C
Chemical ID:
5608580
Name [?]:
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILES [?]:
Cc1c(c([nH]c1C(=O)[O-])C)C(=O)C
InChi [?]:
InChI=1/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H3,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,10,13,2,4,11,3,6,7,5,12,8,9/E:(12,13)/rA:13nCCCCNCCOO-CCOC/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s4;s3;d11;s11;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H10NO3-
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:-33.9515
Area:346.718
Solvation:-42.6195
Coulombic:-19.3703
Bond Count [?]
All:13
Single:9
Double:4
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:180.181
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:0.1
LogP (Chemaxon):0.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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