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Home > Indoles and Oxindole > 952664-97-0
952664-97-0 | 2-TERT-BUTYL-5-NITRO-1H-INDOLE-7-CARBONITRILE
CAS No: 952664-97-0 Catalog No: AG006O4S MDL No:
Product Description
Catalog Number:
AG006O4S
Chemical Name:
2-TERT-BUTYL-5-NITRO-1H-INDOLE-7-CARBONITRILE
CAS Number:
952664-97-0
Molecular Formula:
C13H13N3O2
Molecular Weight:
243.2612
IUPAC Name:
2-tert-butyl-5-nitro-1H-indole-7-carbonitrile
InChI:
InChI=1S/C13H13N3O2/c1-13(2,3)11-6-8-4-10(16(17)18)5-9(7-14)12(8)15-11/h4-6,15H,1-3H3
InChI Key:
BSJQIBDHKIHBHB-UHFFFAOYSA-N
SMILES:
N#Cc1cc(cc2c1[nH]c(c2)C(C)(C)C)[N+](=O)[O-]
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.101g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.266g/mol
Monoisotopic Mass:
243.101g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
85.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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