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1000018-53-0 | 2-tert-Butyl-7-chloro-4-nitroindole
CAS No: 1000018-53-0 Catalog No: AG01FDOH MDL No:
Product Description
Catalog Number:
AG01FDOH
Chemical Name:
2-tert-Butyl-7-chloro-4-nitroindole
CAS Number:
1000018-53-0
Molecular Formula:
C12H13ClN2O2
Molecular Weight:
252.6968
IUPAC Name:
2-tert-butyl-7-chloro-4-nitro-1H-indole
InChI:
InChI=1S/C12H13ClN2O2/c1-12(2,3)10-6-7-9(15(16)17)5-4-8(13)11(7)14-10/h4-6,14H,1-3H3
InChI Key:
BOYFOMFZAHOXTC-UHFFFAOYSA-N
SMILES:
Clc1ccc(c2c1[nH]c(c2)C(C)(C)C)[N+](=O)[O-]
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.067g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.698g/mol
Monoisotopic Mass:
252.067g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
61.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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