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Home > Nitro Compounds > 87993-04-2
87993-04-2 | Phosphonic acid, [1,2,3,4-tetrahydro-2-(4-nitrophenyl)-1-isoquinolinyl]-
CAS No: 87993-04-2 Catalog No: AG004HCM MDL No:
Product Description
Catalog Number:
AG004HCM
Chemical Name:
Phosphonic acid, [1,2,3,4-tetrahydro-2-(4-nitrophenyl)-1-isoquinolinyl]-
CAS Number:
87993-04-2
Molecular Formula:
C15H15N2O5P
Molecular Weight:
334.2638
IUPAC Name:
[2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phosphonic acid
InChI:
InChI=1S/C15H15N2O5P/c18-17(19)13-7-5-12(6-8-13)16-10-9-11-3-1-2-4-14(11)15(16)23(20,21)22/h1-8,15H,9-10H2,(H2,20,21,22)
InChI Key:
NWJDEUYEVIHFQD-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)N1CCc2c(C1P(=O)(O)O)cccc2
Properties
Complexity:
483
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.072g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
334.268g/mol
Monoisotopic Mass:
334.072g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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