| CAS Number | 2096998-08-0 |
| Catalog Number | AG01EHJ4 |
| Chemical Name | 1-(4-Nitrophenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea |
| IUPAC Name | 1-(4-nitrophenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea |
| InChI | InChI=1S/C19H22BN3O5/c1-18(2)19(3,4)28-20(27-18)13-6-5-7-15(12-13)22-17(24)21-14-8-10-16(11-9-14)23(25)26/h5-12H,1-4H3,(H2,21,22,24) |
| InChI Key | NOVQIKAFDWZNTL-UHFFFAOYSA-N |
| MDL Number | MFCD20231472 |
| Molecular Formula | C19H22BN3O5 |
| Molecular Weight | 383.2061 |
| SMILES | O=C(NC1=CC=CC(B2OC(C)(C)C(C)(C)O2)=C1)NC3=CC=C([N+]([O-])=O)C=C3 |
| Synonyms | 1-(4-Nitrophenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea,
2096998-08-0,
1-(4-Nitrophenyl)-3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea,
C19H22BN3O5,
MFCD20231472,
ZINC169955922,
W2846,
B-9624,
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| Complexity | 571 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 383.165g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 383.211g/mol |
| Monoisotopic Mass | 383.165g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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