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Home > Nitro Compounds > 125629-02-9
125629-02-9 | Benzoic acid, 3,4-dihydroxy-5-nitro-, butyl ester
CAS No: 125629-02-9 Catalog No: AG000NZN MDL No:
Product Description
Catalog Number:
AG000NZN
Chemical Name:
Benzoic acid, 3,4-dihydroxy-5-nitro-, butyl ester
CAS Number:
125629-02-9
Molecular Formula:
C11H13NO6
Molecular Weight:
255.2240
IUPAC Name:
butyl 3,4-dihydroxy-5-nitrobenzoate
InChI:
InChI=1S/C11H13NO6/c1-2-3-4-18-11(15)7-5-8(12(16)17)10(14)9(13)6-7/h5-6,13-14H,2-4H2,1H3
InChI Key:
CQCMPUPIHNURLC-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O
Properties
Complexity:
302
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.074g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
255.226g/mol
Monoisotopic Mass:
255.074g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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