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130647-45-9 | 2-Quinoxalinecarbonitrile, 3,4,5,6,7,8-hexahydro-3-oxo-
CAS No: 130647-45-9 Catalog No: AG000UQE MDL No:MFCD15144429
Product Description
Catalog Number:
AG000UQE
Chemical Name:
2-Quinoxalinecarbonitrile, 3,4,5,6,7,8-hexahydro-3-oxo-
CAS Number:
130647-45-9
Molecular Formula:
C9H9N3O
Molecular Weight:
175.1873
MDL Number:
MFCD15144429
IUPAC Name:
3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile
InChI:
InChI=1S/C9H9N3O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4H2,(H,12,13)
InChI Key:
INPNEBUTEXPDSV-UHFFFAOYSA-N
SMILES:
N#Cc1nc2CCCCc2[nH]c1=O
Properties
Complexity:
370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.075g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
175.191g/mol
Monoisotopic Mass:
175.075g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
65.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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