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Home > Nitro Compounds > 1261894-05-6
1261894-05-6 | Benzoic acid, 3-(1,3-benzodioxol-5-yl)-5-nitro-
CAS No: 1261894-05-6 Catalog No: AG000S43 MDL No:MFCD18320318
Product Description
Catalog Number:
AG000S43
Chemical Name:
Benzoic acid, 3-(1,3-benzodioxol-5-yl)-5-nitro-
CAS Number:
1261894-05-6
Molecular Formula:
C14H9NO6
Molecular Weight:
287.2244
MDL Number:
MFCD18320318
IUPAC Name:
3-(1,3-benzodioxol-5-yl)-5-nitrobenzoic acid
InChI:
InChI=1S/C14H9NO6/c16-14(17)10-3-9(4-11(5-10)15(18)19)8-1-2-12-13(6-8)21-7-20-12/h1-6H,7H2,(H,16,17)
InChI Key:
UXOUCOQRLOAZHY-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(cc(c1)[N+](=O)[O-])c1ccc2c(c1)OCO2
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.043g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
287.227g/mol
Monoisotopic Mass:
287.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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