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13138-78-8 | 1H-Pyrrole-2-carboxylic acid, 1-methyl-4-nitro-
CAS No: 13138-78-8 Catalog No: AG000W2J MDL No:MFCD02180913
Product Description
Catalog Number:
AG000W2J
Chemical Name:
1H-Pyrrole-2-carboxylic acid, 1-methyl-4-nitro-
CAS Number:
13138-78-8
Molecular Formula:
C6H6N2O4
Molecular Weight:
170.1228
MDL Number:
MFCD02180913
IUPAC Name:
1-methyl-4-nitropyrrole-2-carboxylic acid
InChI:
InChI=1S/C6H6N2O4/c1-7-3-4(8(11)12)2-5(7)6(9)10/h2-3H,1H3,(H,9,10)
InChI Key:
GEGNYFQOFWUIFG-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cn(c(c1)C(=O)O)C
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.033g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
170.124g/mol
Monoisotopic Mass:
170.033g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
88A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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