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288399-89-3 | 2H-1-Benzopyran-3-carbonitrile, 4-methyl-6-(1-methylethyl)-2-oxo-
CAS No: 288399-89-3 Catalog No: AG002WRE MDL No:
Product Description
Catalog Number:
AG002WRE
Chemical Name:
2H-1-Benzopyran-3-carbonitrile, 4-methyl-6-(1-methylethyl)-2-oxo-
CAS Number:
288399-89-3
Molecular Formula:
C14H13NO2
Molecular Weight:
227.2585
IUPAC Name:
4-methyl-2-oxo-6-propan-2-ylchromene-3-carbonitrile
InChI:
InChI=1S/C14H13NO2/c1-8(2)10-4-5-13-11(6-10)9(3)12(7-15)14(16)17-13/h4-6,8H,1-3H3
InChI Key:
OORHQSMMHBZFNG-UHFFFAOYSA-N
SMILES:
N#Cc1c(=O)oc2c(c1C)cc(cc2)C(C)C
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.095g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.263g/mol
Monoisotopic Mass:
227.095g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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