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20458-99-5 | Benzene, 1,3-diethyl-2-isocyanato-
CAS No: 20458-99-5 Catalog No: AG0029KR MDL No:MFCD00019912
Product Description
Catalog Number:
AG0029KR
Chemical Name:
Benzene, 1,3-diethyl-2-isocyanato-
CAS Number:
20458-99-5
Molecular Formula:
C11H13NO
Molecular Weight:
175.2270
MDL Number:
MFCD00019912
IUPAC Name:
1,3-diethyl-2-isocyanatobenzene
InChI:
InChI=1S/C11H13NO/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3
InChI Key:
AUSRFKVPUCQCCN-UHFFFAOYSA-N
SMILES:
CCc1cccc(c1N=C=O)CC
Properties
Complexity:
184
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.1g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
175.231g/mol
Monoisotopic Mass:
175.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
Literature
| Title | Journal |
|---|---|
| 4D-QSAR analysis of a set of propofol analogues: mapping binding sites for an anesthetic phenol on the GABA(A) receptor. | Journal of medicinal chemistry 20020718 |
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