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13138-73-3 | 1H-Pyrrole-2-carboxylic acid, 5-nitro-, methyl ester
CAS No: 13138-73-3 Catalog No: AG000W2N MDL No:MFCD09743413
Product Description
Catalog Number:
AG000W2N
Chemical Name:
1H-Pyrrole-2-carboxylic acid, 5-nitro-, methyl ester
CAS Number:
13138-73-3
Molecular Formula:
C6H6N2O4
Molecular Weight:
170.1228
MDL Number:
MFCD09743413
IUPAC Name:
methyl 5-nitro-1H-pyrrole-2-carboxylate
InChI:
InChI=1S/C6H6N2O4/c1-12-6(9)4-2-3-5(7-4)8(10)11/h2-3,7H,1H3
InChI Key:
ROJHSLVRAQKAKW-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc([nH]1)C(=O)OC
Properties
Complexity:
200
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:
2
Topological Polar Surface Area:
87.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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