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Home > Nitro Compounds > 78651-63-5
78651-63-5 | 2,4-Hexanediol, 5-methyl-3-nitro-
CAS No: 78651-63-5 Catalog No: AG0051XB MDL No:
Product Description
Catalog Number:
AG0051XB
Chemical Name:
2,4-Hexanediol, 5-methyl-3-nitro-
CAS Number:
78651-63-5
Molecular Formula:
C7H15NO4
Molecular Weight:
177.1983
IUPAC Name:
5-methyl-3-nitrohexane-2,4-diol
InChI:
InChI=1S/C7H15NO4/c1-4(2)7(10)6(5(3)9)8(11)12/h4-7,9-10H,1-3H3
InChI Key:
MHMKYCQSVYJNNY-UHFFFAOYSA-N
SMILES:
CC(C(C([N+](=O)[O-])C(O)C)O)C
Properties
Complexity:
154
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.1g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
177.2g/mol
Monoisotopic Mass:
177.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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