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Home > Nitro Compounds > 1000575-94-9
1000575-94-9 | 2-Nitro-5-(pyrrolidin-1-yl)benzoic acid
CAS No: 1000575-94-9 Catalog No: AG01FC5S MDL No:
Product Description
Catalog Number:
AG01FC5S
Chemical Name:
2-Nitro-5-(pyrrolidin-1-yl)benzoic acid
CAS Number:
1000575-94-9
Molecular Formula:
C11H12N2O4
Molecular Weight:
236.2240
IUPAC Name:
2-nitro-5-pyrrolidin-1-ylbenzoic acid
InChI:
InChI=1S/C11H12N2O4/c14-11(15)9-7-8(12-5-1-2-6-12)3-4-10(9)13(16)17/h3-4,7H,1-2,5-6H2,(H,14,15)
InChI Key:
LNUUYCCKQBKIIJ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(ccc1[N+](=O)[O-])N1CCCC1
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.08g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.227g/mol
Monoisotopic Mass:
236.08g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
86.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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