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Home > Nitro Compounds > 80460-02-2
80460-02-2 | 1-Pentanone,4-nitro-1-phenyl-
CAS No: 80460-02-2 Catalog No: AG005KYI MDL No:MFCD07368641
Product Description
Catalog Number:
AG005KYI
Chemical Name:
1-Pentanone,4-nitro-1-phenyl-
CAS Number:
80460-02-2
Molecular Formula:
C11H13NO3
Molecular Weight:
207.2258
MDL Number:
MFCD07368641
IUPAC Name:
3-nitro-1-phenylpentan-1-one
InChI:
InChI=1S/C11H13NO3/c1-2-10(12(14)15)8-11(13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChI Key:
YLQMBGMZWJYCSW-UHFFFAOYSA-N
SMILES:
CCC([N+](=O)[O-])CC(=O)c1ccccc1
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.09g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
207.229g/mol
Monoisotopic Mass:
207.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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