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Home > Indoles and Oxindole > 133414-98-9
133414-98-9 | (3E)-4-(1,2-DIMETHYL-5-NITRO-1H-INDOL-3-YL)BUT-3-EN-2-ONE
CAS No: 133414-98-9 Catalog No: AG0072SH MDL No:
Product Description
Catalog Number:
AG0072SH
Chemical Name:
(3E)-4-(1,2-DIMETHYL-5-NITRO-1H-INDOL-3-YL)BUT-3-EN-2-ONE
CAS Number:
133414-98-9
Molecular Formula:
C14H14N2O3
Molecular Weight:
258.2726
IUPAC Name:
4-(1,2-dimethyl-5-nitroindol-3-yl)but-3-en-2-one
InChI:
InChI=1S/C14H14N2O3/c1-9(17)4-6-12-10(2)15(3)14-7-5-11(16(18)19)8-13(12)14/h4-8H,1-3H3
InChI Key:
XLVIGEBFCJZSCX-UHFFFAOYSA-N
SMILES:
CC(=O)/C=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])C
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.1g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.277g/mol
Monoisotopic Mass:
258.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
67.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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