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117297-41-3 | 6-Quinazolinecarbonitrile, 3,4-dihydro-4-oxo-
CAS No: 117297-41-3 Catalog No: AG000E30 MDL No:MFCD20039986
Product Description
Catalog Number:
AG000E30
Chemical Name:
6-Quinazolinecarbonitrile, 3,4-dihydro-4-oxo-
CAS Number:
117297-41-3
Molecular Formula:
C9H5N3O
Molecular Weight:
171.1555
MDL Number:
MFCD20039986
IUPAC Name:
4-oxo-3H-quinazoline-6-carbonitrile
InChI:
InChI=1S/C9H5N3O/c10-4-6-1-2-8-7(3-6)9(13)12-5-11-8/h1-3,5H,(H,11,12,13)
InChI Key:
VXISBCZDQLPLJO-UHFFFAOYSA-N
SMILES:
N#Cc1ccc2c(c1)c(=O)[nH]cn2
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.043g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
171.159g/mol
Monoisotopic Mass:
171.043g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
65.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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