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89049-13-8 | 4H-1-Benzopyran-3-carbonitrile, 2-(4-methylphenyl)-
CAS No: 89049-13-8 Catalog No: AG0042DR MDL No:
Product Description
Catalog Number:
AG0042DR
Chemical Name:
4H-1-Benzopyran-3-carbonitrile, 2-(4-methylphenyl)-
CAS Number:
89049-13-8
Molecular Formula:
C17H13NO
Molecular Weight:
247.2912
IUPAC Name:
2-(4-methylphenyl)-4H-chromene-3-carbonitrile
InChI:
InChI=1S/C17H13NO/c1-12-6-8-13(9-7-12)17-15(11-18)10-14-4-2-3-5-16(14)19-17/h2-9H,10H2,1H3
InChI Key:
OUZWGFNEFPYPHE-UHFFFAOYSA-N
SMILES:
N#CC1=C(Oc2c(C1)cccc2)c1ccc(cc1)C
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.1g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.297g/mol
Monoisotopic Mass:
247.1g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
33A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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