| CAS Number | 139374-47-3 |
| Catalog Number | AG01ADA9(AGN-PC-0CD507) |
| Chemical Name | 7-isocyanato-4-methyl-2H-chromen-2-one |
| IUPAC Name | 7-isocyanato-4-methylchromen-2-one |
| InChI | InChI=1S/C11H7NO3/c1-7-4-11(14)15-10-5-8(12-6-13)2-3-9(7)10/h2-5H,1H3 |
| InChI Key | YCEHPUBNERNXNP-UHFFFAOYSA-N |
| MDL Number | MFCD24450478 |
| Molecular Formula | C11H7NO3 |
| Molecular Weight | 201.1782 |
| SMILES | N(=C=O)C1=CC=C2C(=CC(OC2=C1)=O)C |
| Synonyms | 7-isocyanato-4-methyl-2H-chromen-2-one,
139374-47-3,
SCHEMBL73597,
7-Isocyanato-4-methylcoumarin,
YCEHPUBNERNXNP-UHFFFAOYSA-N,
ZINC96301089,
4-Methyl-7-isocyanato-2H-1-benzopyran-2-one,
EN300-144873,
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| Complexity | 355 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 201.043g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 201.181g/mol |
| Monoisotopic Mass | 201.043g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 55.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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