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135949-48-3 | 3-(2,3-dihydro-1,3-benzoxazol-2-ylidene)pentane-2,4-dione
CAS No: 135949-48-3 Catalog No: AG00IV27 MDL No:MFCD00245500
Product Description
Catalog Number:
AG00IV27
Chemical Name:
3-(2,3-dihydro-1,3-benzoxazol-2-ylidene)pentane-2,4-dione
CAS Number:
135949-48-3
Molecular Formula:
C12H11NO3
Molecular Weight:
217.2206
MDL Number:
MFCD00245500
IUPAC Name:
3-(1,3-benzoxazol-2-yl)-4-hydroxypent-3-en-2-one
InChI:
InChI=1S/C12H11NO3/c1-7(14)11(8(2)15)12-13-9-5-3-4-6-10(9)16-12/h3-6,14H,1-2H3
InChI Key:
AJKUQWZVOMPHEO-UHFFFAOYSA-N
SMILES:
CC(=O)C(=c1oc2c([nH]1)cccc2)C(=O)C
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
217.224g/mol
Monoisotopic Mass:
217.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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