200,000+ products from a single source!
sales@angenechem.com
Home > Nitro Compounds > 874151-22-1
874151-22-1 | Benzoic acid, 2-nitro-, compd. with isoquinoline 2-oxide (1:1)
CAS No: 874151-22-1 Catalog No: AG004JA7 MDL No:
Product Description
Catalog Number:
AG004JA7
Chemical Name:
Benzoic acid, 2-nitro-, compd. with isoquinoline 2-oxide (1:1)
CAS Number:
874151-22-1
Molecular Formula:
C16H12N2O5
Molecular Weight:
312.2769
IUPAC Name:
2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium
InChI:
InChI=1S/C9H7NO.C7H5NO4/c11-10-6-5-8-3-1-2-4-9(8)7-10;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-7H;1-4H,(H,9,10)
InChI Key:
WQAFAZLIVCPPJA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccccc1C(=O)O.[O-][n+]1ccc2c(c1)cccc2
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.075g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.281g/mol
Monoisotopic Mass:
312.075g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.