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Home > Nitro Compounds > 956204-53-8
956204-53-8 | 4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CAS No: 956204-53-8 Catalog No: AG00IJ92 MDL No:MFCD06653192
Product Description
Catalog Number:
AG00IJ92
Chemical Name:
4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CAS Number:
956204-53-8
Molecular Formula:
C12H11N3O5
Molecular Weight:
277.2328
MDL Number:
MFCD06653192
IUPAC Name:
4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]benzoic acid
InChI:
InChI=1S/C12H11N3O5/c1-20-11-3-2-8(12(16)17)4-9(11)6-14-7-10(5-13-14)15(18)19/h2-5,7H,6H2,1H3,(H,16,17)
InChI Key:
SMTTWBNEGXXXDN-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1Cn1ncc(c1)[N+](=O)[O-])C(=O)O
Properties
Complexity:
373
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.07g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
277.236g/mol
Monoisotopic Mass:
277.07g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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