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Home > Nitro Compounds > 125629-01-8
125629-01-8 | Benzoic acid, 3,4-dihydroxy-5-nitro-, methyl ester
CAS No: 125629-01-8 Catalog No: AG000NZO MDL No:MFCD01661241
Product Description
Catalog Number:
AG000NZO
Chemical Name:
Benzoic acid, 3,4-dihydroxy-5-nitro-, methyl ester
CAS Number:
125629-01-8
Molecular Formula:
C8H7NO6
Molecular Weight:
213.1443
MDL Number:
MFCD01661241
IUPAC Name:
methyl 3,4-dihydroxy-5-nitrobenzoate
InChI:
InChI=1S/C8H7NO6/c1-15-8(12)4-2-5(9(13)14)7(11)6(10)3-4/h2-3,10-11H,1H3
InChI Key:
NJDBUIWQZVNVNW-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.027g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
213.145g/mol
Monoisotopic Mass:
213.027g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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