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85103-02-2 | 3-(4-NITRO-BENZYL)-3H-IMIDAZOLE-4-CARBALDEHYDE
CAS No: 85103-02-2 Catalog No: AG004XJV MDL No:
Product Description
Catalog Number:
AG004XJV
Chemical Name:
3-(4-NITRO-BENZYL)-3H-IMIDAZOLE-4-CARBALDEHYDE
CAS Number:
85103-02-2
Molecular Formula:
C11H9N3O3
Molecular Weight:
231.2075
IUPAC Name:
3-[(4-nitrophenyl)methyl]imidazole-4-carbaldehyde
InChI:
InChI=1S/C11H9N3O3/c15-7-11-5-12-8-13(11)6-9-1-3-10(4-2-9)14(16)17/h1-5,7-8H,6H2
InChI Key:
XPSKUOKYICJVPJ-UHFFFAOYSA-N
SMILES:
O=Cc1cncn1Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
284
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.064g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.211g/mol
Monoisotopic Mass:
231.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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