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123883-35-2 | 1H-Indole-4-carboxylic acid, 3-(2-nitroethyl)-, methyl ester
CAS No: 123883-35-2 Catalog No: AG000L77 MDL No:MFCD14281866
Product Description
Catalog Number:
AG000L77
Chemical Name:
1H-Indole-4-carboxylic acid, 3-(2-nitroethyl)-, methyl ester
CAS Number:
123883-35-2
Molecular Formula:
C12H12N2O4
Molecular Weight:
248.2347
MDL Number:
MFCD14281866
IUPAC Name:
methyl 3-(2-nitroethyl)-1H-indole-4-carboxylate
InChI:
InChI=1S/C12H12N2O4/c1-18-12(15)9-3-2-4-10-11(9)8(7-13-10)5-6-14(16)17/h2-4,7,13H,5-6H2,1H3
InChI Key:
ROCKVCIOLGFBLP-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc2c1c(c[nH]2)CC[N+](=O)[O-]
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.08g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.238g/mol
Monoisotopic Mass:
248.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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