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Chemical ID: 6712288
Chemical ID:
6712288
Name [?]:
ethyl 2-(4,5-dihydro-1H-pyrrol-2-yl)-3-nitrido-propanoate
SMILES [?]:
CCOC(=O)C(C#N)C1=CCCN1
InChi [?]:
InChI=1/C9H12N2O2/c1-2-13-9(12)7(6-10)8-4-3-5-11-8/h4,7,11H,2-3,5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,10,12,7,6,9,4,8,13,5,3/rA:13cCCOCOCCNCCCCN/rB:s1;s2;s3;d4;s4;s6;t7;s6;d9;s10;s11;s9s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H12N2O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.54921 |
Area: | 367.378 |
Solvation: | -2.63524 |
Coulombic: | -32.1456 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 2 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 180.204 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.7 |
LogP (Chemaxon): | -0.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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