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13229-92-0 | 2H-1-Benzopyran-3-carbonitrile, 7-methoxy-2-oxo-
CAS No: 13229-92-0 Catalog No: AG0010HC MDL No:
Product Description
Catalog Number:
AG0010HC
Chemical Name:
2H-1-Benzopyran-3-carbonitrile, 7-methoxy-2-oxo-
CAS Number:
13229-92-0
Molecular Formula:
C11H7NO3
Molecular Weight:
201.1782
IUPAC Name:
7-methoxy-2-oxochromene-3-carbonitrile
InChI:
InChI=1S/C11H7NO3/c1-14-9-3-2-7-4-8(6-12)11(13)15-10(7)5-9/h2-5H,1H3
InChI Key:
GGAFPIBJPYCFGR-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)oc(=O)c(c2)C#N
Properties
Complexity:
352
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:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Cytochrome P450 fluorometric substrates: identification of isoform-selective probes for rat CYP2D2 and human CYP3A4. | Drug metabolism and disposition: the biological fate of chemicals 20020701 |
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