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Home > Nitro Compounds > 830318-61-1
830318-61-1 | Hexanoic acid, 5-hydroxy-6-nitro-, methyl ester
CAS No: 830318-61-1 Catalog No: AG005DJH MDL No:
Product Description
Catalog Number:
AG005DJH
Chemical Name:
Hexanoic acid, 5-hydroxy-6-nitro-, methyl ester
CAS Number:
830318-61-1
Molecular Formula:
C7H13NO5
Molecular Weight:
191.1818
IUPAC Name:
methyl 5-hydroxy-6-nitrohexanoate
InChI:
InChI=1S/C7H13NO5/c1-13-7(10)4-2-3-6(9)5-8(11)12/h6,9H,2-5H2,1H3
InChI Key:
JHMSIYHYZKOBIS-UHFFFAOYSA-N
SMILES:
COC(=O)CCCC(C[N+](=O)[O-])O
Properties
Complexity:
176
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.079g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
191.183g/mol
Monoisotopic Mass:
191.079g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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