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Home > Nitro Compounds > 514801-16-2
514801-16-2 | 3-[(4-Nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CAS No: 514801-16-2 Catalog No: AG00JAHJ MDL No:MFCD01114890
Product Description
Catalog Number:
AG00JAHJ
Chemical Name:
3-[(4-Nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CAS Number:
514801-16-2
Molecular Formula:
C11H9N3O4
Molecular Weight:
247.2069
MDL Number:
MFCD01114890
IUPAC Name:
3-[(4-nitropyrazol-1-yl)methyl]benzoic acid
InChI:
InChI=1S/C11H9N3O4/c15-11(16)9-3-1-2-8(4-9)6-13-7-10(5-12-13)14(17)18/h1-5,7H,6H2,(H,15,16)
InChI Key:
QDXCLKKKDQFNQR-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cnn(c1)Cc1cccc(c1)C(=O)O
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.059g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
247.21g/mol
Monoisotopic Mass:
247.059g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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