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Home > Nitro Compounds > 1119391-10-4
1119391-10-4 | 2-(4-Methyl-1H-pyrazol-1-yl)-5-nitrobenzonitrile
CAS No: 1119391-10-4 Catalog No: AG00HC77 MDL No:MFCD12026974
Product Description
Catalog Number:
AG00HC77
Chemical Name:
2-(4-Methyl-1H-pyrazol-1-yl)-5-nitrobenzonitrile
CAS Number:
1119391-10-4
Molecular Formula:
C11H8N4O2
Molecular Weight:
228.2068
MDL Number:
MFCD12026974
IUPAC Name:
2-(4-methylpyrazol-1-yl)-5-nitrobenzonitrile
InChI:
InChI=1S/C11H8N4O2/c1-8-6-13-14(7-8)11-3-2-10(15(16)17)4-9(11)5-12/h2-4,6-7H,1H3
InChI Key:
JWLIAYAJCXIUSV-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1n1ncc(c1)C)[N+](=O)[O-]
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.065g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.211g/mol
Monoisotopic Mass:
228.065g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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