Chemical ID: 4083171

CCOC(=O)c1c(c(c([nH]1)C)C(=O)c2ccc(cc2)Br)C
Chemical ID:
4083171
Name [?]:
ethyl 4-(4-bromobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(c([nH]1)C)C(=O)c2ccc(cc2)Br)C
InChi [?]:
InChI=1/C16H16BrNO3/c1-4-21-16(20)14-9(2)13(10(3)18-14)15(19)11-5-7-12(17)8-6-11/h5-8,18H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,11,2,15,19,16,18,7,9,14,17,8,6,12,4,20,10,13,5,3/E:(5,6)(7,8)/rA:21nCCOCOCCCCNCCOCCCCCCBrC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s8;d12;s12;s14;d15;s16;d17;d14s18;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16BrNO3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:10.4309
Area:510.271
Solvation:-2.32586
Coulombic:-41.3479
Bond Count [?]
All:22
Single:15
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:350.207
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.84
LogP (Chemaxon):3.2

Name Annotations

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Descriptor Annotations

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