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Home Nitriles 1H-Indole-3-acetonitrile, 2,3-dihydro-2-oxo-

1H-Indole-3-acetonitrile, 2,3-dihydro-2-oxo-

CAS No.:
54744-66-0
Catalog Number:
AG00DKPE
Molecular Formula:
C10H8N2O
Molecular Weight:
172.1833
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Product Description
Catalog Number:
AG00DKPE
Chemical Name:
1H-Indole-3-acetonitrile, 2,3-dihydro-2-oxo-
CAS Number:
54744-66-0
Molecular Formula:
C10H8N2O
Molecular Weight:
172.1833
MDL Number:
MFCD00185671
IUPAC Name:
2-(2-oxo-1,3-dihydroindol-3-yl)acetonitrile
InChI:
InChI=1S/C10H8N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5H2,(H,12,13)
InChI Key:
HGYKSFCCBATMSI-UHFFFAOYSA-N
SMILES:
N#CCC1C(=O)Nc2c1cccc2
NSC Number:
113188
Properties
Complexity:
265  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.064g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
172.187g/mol
Monoisotopic Mass:
172.064g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
52.9A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties