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Chemical ID: 6633351
Chemical ID:
6633351
Name [?]:
5-methyl-2-(2-methylprop-2-enyl)-4H-pyrazol-3-one
SMILES [?]:
CC1=NN(C(=O)C1)CC(=C)C
InChi [?]:
InChI=1/C8H12N2O/c1-6(2)5-10-8(11)4-7(3)9-10/h1,4-5H2,2-3H3
InChi Info:
AuxInfo=1/0/N:10,11,1,7,8,9,2,5,3,4,6/rA:11nCCNNCOCCCCC/rB:s1;d2;s3;s4;d5;s2s5;s4;s8;d9;s9;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H12N2O |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.03796 |
Area: | 322.319 |
Solvation: | -2.02003 |
Coulombic: | -14.2808 |
Bond Count [?]
All: | 11 |
Single: | 8 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 152.194 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.38 |
LogP (Chemaxon): | 1.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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