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Home > Nitro Compounds > 402720-88-1
402720-88-1 | 4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoic acid
CAS No: 402720-88-1 Catalog No: AG00JKF7 MDL No:MFCD01114882
Product Description
Catalog Number:
AG00JKF7
Chemical Name:
4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoic acid
CAS Number:
402720-88-1
Molecular Formula:
C10H8N4O4
Molecular Weight:
248.1949
MDL Number:
MFCD01114882
IUPAC Name:
4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzoic acid
InChI:
InChI=1S/C10H8N4O4/c15-9(16)8-3-1-7(2-4-8)5-13-6-11-10(12-13)14(17)18/h1-4,6H,5H2,(H,15,16)
InChI Key:
PIXUDTSYBZWQLQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ncn(n1)Cc1ccc(cc1)C(=O)O
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.055g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.198g/mol
Monoisotopic Mass:
248.055g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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