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15569-85-4 | 2-Pyrrolidinone, 1-methyl-5-(3-pyridinyl)-
CAS No: 15569-85-4 Catalog No: AG001O46 MDL No:
Product Description
Catalog Number:
AG001O46
Chemical Name:
2-Pyrrolidinone, 1-methyl-5-(3-pyridinyl)-
CAS Number:
15569-85-4
Molecular Formula:
C10H12N2O
Molecular Weight:
176.2151
IUPAC Name:
1-methyl-5-pyridin-3-ylpyrrolidin-2-one
InChI:
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
InChI Key:
UIKROCXWUNQSPJ-UHFFFAOYSA-N
SMILES:
O=C1CCC(N1C)c1cccnc1
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.095g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.219g/mol
Monoisotopic Mass:
176.095g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
33.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
Literature
| Title | Journal |
|---|---|
| Exploring QSAR and QAAR for inhibitors of cytochrome P450 2A6 and 2A5 enzymes using GFA and G/PLS techniques. | European journal of medicinal chemistry 20090501 |
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