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1190309-70-6 | 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid, 3-nitro-, methyl ester
CAS No: 1190309-70-6 Catalog No: AG000P3F MDL No:
Product Description
Catalog Number:
AG000P3F
Chemical Name:
1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid, 3-nitro-, methyl ester
CAS Number:
1190309-70-6
Molecular Formula:
C9H7N3O4
Molecular Weight:
221.1696
IUPAC Name:
methyl 3-nitro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
InChI:
InChI=1S/C9H7N3O4/c1-16-9(13)5-2-6-7(12(14)15)4-11-8(6)10-3-5/h2-4H,1H3,(H,10,11)
InChI Key:
KHDGNMSRVMZGBJ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c[nH]c2c1cc(cn2)C(=O)OC
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.044g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.172g/mol
Monoisotopic Mass:
221.044g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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