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Home > Imidazoles > 1216711-12-4
1216711-12-4 | 5-(1H-Imidazol-4-yl)cyclohexane-1,3-dione
CAS No: 1216711-12-4 Catalog No: AG01FBJ1 MDL No:
Product Description
Catalog Number:
AG01FBJ1
Chemical Name:
5-(1H-Imidazol-4-yl)cyclohexane-1,3-dione
CAS Number:
1216711-12-4
Molecular Formula:
C9H10N2O2
Molecular Weight:
178.1879
IUPAC Name:
5-(1H-imidazol-5-yl)cyclohexane-1,3-dione
InChI:
InChI=1S/C9H10N2O2/c12-7-1-6(2-8(13)3-7)9-4-10-5-11-9/h4-6H,1-3H2,(H,10,11)
InChI Key:
IUBZILGZPHWRRQ-UHFFFAOYSA-N
SMILES:
O=C1CC(CC(=O)C1)c1nc[nH]c1
Properties
Complexity:
224
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.074g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.191g/mol
Monoisotopic Mass:
178.074g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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