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116450-83-0 | Benzonitrile, 4-[(6-nitro-1H-indol-1-yl)methyl]-
CAS No: 116450-83-0 Catalog No: AG00HDQ9 MDL No:MFCD28991856
Product Description
Catalog Number:
AG00HDQ9
Chemical Name:
Benzonitrile, 4-[(6-nitro-1H-indol-1-yl)methyl]-
CAS Number:
116450-83-0
Molecular Formula:
C16H11N3O2
Molecular Weight:
277.2774
MDL Number:
MFCD28991856
IUPAC Name:
4-[(6-nitroindol-1-yl)methyl]benzonitrile
InChI:
InChI=1S/C16H11N3O2/c17-10-12-1-3-13(4-2-12)11-18-8-7-14-5-6-15(19(20)21)9-16(14)18/h1-9H,11H2
InChI Key:
OECLIUQCXNYUQS-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)Cn1ccc2c1cc(cc2)[N+](=O)[O-]
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.085g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
277.283g/mol
Monoisotopic Mass:
277.085g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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