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6971-56-8 | 1-(2-Acetyl-3-oxobut-1-en-1-yl);urea
CAS No: 6971-56-8 Catalog No: AG005ISD MDL No:MFCD00025455
Product Description
Catalog Number:
AG005ISD
Chemical Name:
1-(2-Acetyl-3-oxobut-1-en-1-yl);urea
CAS Number:
6971-56-8
Molecular Formula:
C7H10N2O3
Molecular Weight:
170.1659
MDL Number:
MFCD00025455
IUPAC Name:
(E)-[(E)-2-acetyl-3-hydroxybut-2-enylidene]urea
InChI:
InChI=1S/C7H10N2O3/c1-4(10)6(5(2)11)3-9-7(8)12/h3,10H,1-2H3,(H2,8,12)/b6-4+,9-3+
InChI Key:
IDNQXBDOAVQKKA-UXAHVKOASA-N
SMILES:
NC(=O)NC=C(C(=O)C)C(=O)C
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
170.069g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
170.168g/mol
Monoisotopic Mass:
170.069g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
92.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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