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13138-74-4 | 1H-Pyrrole-2-carboxylic acid, 4-nitro-, methyl ester
CAS No: 13138-74-4 Catalog No: AG000W2M MDL No:MFCD08753843
Product Description
Catalog Number:
AG000W2M
Chemical Name:
1H-Pyrrole-2-carboxylic acid, 4-nitro-, methyl ester
CAS Number:
13138-74-4
Molecular Formula:
C6H6N2O4
Molecular Weight:
170.1228
MDL Number:
MFCD08753843
IUPAC Name:
methyl 4-nitro-1H-pyrrole-2-carboxylate
InChI:
InChI=1S/C6H6N2O4/c1-12-6(9)5-2-4(3-7-5)8(10)11/h2-3,7H,1H3
InChI Key:
BRZNAATZQZPGBQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([nH]c1)C(=O)OC
NSC Number:
94955
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:
0.7
Literature
| Title | Journal |
|---|---|
| Design, synthesis, and analysis of minor groove binder pyrrolepolyamide-2'-deoxyguanosine hybrids. | Journal of nucleic acids 20100101 |
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