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869299-40-1 | Benzonitrile, 3-(3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)-
CAS No: 869299-40-1 Catalog No: AG004L9W MDL No:
Product Description
Catalog Number:
AG004L9W
Chemical Name:
Benzonitrile, 3-(3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)-
CAS Number:
869299-40-1
Molecular Formula:
C15H10N2O2
Molecular Weight:
250.2521
IUPAC Name:
3-(3-oxo-4H-1,4-benzoxazin-6-yl)benzonitrile
InChI:
InChI=1S/C15H10N2O2/c16-8-10-2-1-3-11(6-10)12-4-5-14-13(7-12)17-15(18)9-19-14/h1-7H,9H2,(H,17,18)
InChI Key:
COESPBIQDNJDQB-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)c1ccc2c(c1)NC(=O)CO2
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.074g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
250.257g/mol
Monoisotopic Mass:
250.074g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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