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Home > Nitro Compounds > 26586-26-5
26586-26-5 | Benzoic acid, 3-nitro-4-(1-piperidinyl)-
CAS No: 26586-26-5 Catalog No: AG002TSI MDL No:MFCD00157001
Product Description
Catalog Number:
AG002TSI
Chemical Name:
Benzoic acid, 3-nitro-4-(1-piperidinyl)-
CAS Number:
26586-26-5
Molecular Formula:
C12H14N2O4
Molecular Weight:
250.2506
MDL Number:
MFCD00157001
IUPAC Name:
3-nitro-4-piperidin-1-ylbenzoic acid
InChI:
InChI=1S/C12H14N2O4/c15-12(16)9-4-5-10(11(8-9)14(17)18)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
InChI Key:
YVODCTHEVCBRCV-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1N1CCCCC1)C(=O)O
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.095g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
250.254g/mol
Monoisotopic Mass:
250.095g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
86.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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