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Home > Nitro Compounds > 87875-48-7
87875-48-7 | 4-Hydroxy-4-(nitromethyl)cyclohexanone
CAS No: 87875-48-7 Catalog No: AG004IVT MDL No:MFCD12828249
Product Description
Catalog Number:
AG004IVT
Chemical Name:
4-Hydroxy-4-(nitromethyl)cyclohexanone
CAS Number:
87875-48-7
Molecular Formula:
C7H11NO4
Molecular Weight:
173.1665
MDL Number:
MFCD12828249
IUPAC Name:
4-hydroxy-4-(nitromethyl)cyclohexan-1-one
InChI:
InChI=1S/C7H11NO4/c9-6-1-3-7(10,4-2-6)5-8(11)12/h10H,1-5H2
InChI Key:
XGETZEUSOSEUDY-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)CC1(O)CCC(=O)CC1
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
173.069g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
173.168g/mol
Monoisotopic Mass:
173.069g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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