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1190322-85-0 | 1H-Pyrrolo[3,2-b]pyridine-6-carboxylic acid, 3-nitro-, methyl ester
CAS No: 1190322-85-0 Catalog No: AG000I28 MDL No:
Product Description
Catalog Number:
AG000I28
Chemical Name:
1H-Pyrrolo[3,2-b]pyridine-6-carboxylic acid, 3-nitro-, methyl ester
CAS Number:
1190322-85-0
Molecular Formula:
C9H7N3O4
Molecular Weight:
221.1696
IUPAC Name:
methyl 3-nitro-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
InChI:
InChI=1S/C9H7N3O4/c1-16-9(13)5-2-6-8(11-3-5)7(4-10-6)12(14)15/h2-4,10H,1H3
InChI Key:
ADTKTDMUOWLASJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cnc2c(c1)[nH]cc2[N+](=O)[O-]
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:
0.7
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