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Home > Nitro Compounds > 13051-11-1
13051-11-1 | 3H-Pyrazol-3-one, 2,4-dihydro-4-methyl-5-(4-nitrophenyl)-
CAS No: 13051-11-1 Catalog No: AG000UJC MDL No:
Product Description
Catalog Number:
AG000UJC
Chemical Name:
3H-Pyrazol-3-one, 2,4-dihydro-4-methyl-5-(4-nitrophenyl)-
CAS Number:
13051-11-1
Molecular Formula:
C10H9N3O3
Molecular Weight:
219.1968
IUPAC Name:
4-methyl-3-(4-nitrophenyl)-1,4-dihydropyrazol-5-one
InChI:
InChI=1S/C10H9N3O3/c1-6-9(11-12-10(6)14)7-2-4-8(5-3-7)13(15)16/h2-6H,1H3,(H,12,14)
InChI Key:
SDGQWCKSYIINAU-UHFFFAOYSA-N
SMILES:
O=C1NN=C(C1C)c1ccc(cc1)[N+](=O)[O-]
NSC Number:
109901
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.064g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.2g/mol
Monoisotopic Mass:
219.064g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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