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Home > Nitro Compounds > 208589-95-1
208589-95-1 | Isoquinoline, 1,2,3,4-tetrahydro-6-nitro-2-(phenylmethyl)-
CAS No: 208589-95-1 Catalog No: AG002JSA MDL No:MFCD10696109
Product Description
Catalog Number:
AG002JSA
Chemical Name:
Isoquinoline, 1,2,3,4-tetrahydro-6-nitro-2-(phenylmethyl)-
CAS Number:
208589-95-1
Molecular Formula:
C16H16N2O2
Molecular Weight:
268.3104
MDL Number:
MFCD10696109
IUPAC Name:
2-benzyl-6-nitro-3,4-dihydro-1H-isoquinoline
InChI:
InChI=1S/C16H16N2O2/c19-18(20)16-7-6-15-12-17(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChI Key:
ZKVVNEZVGMWFCN-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc2c(c1)CCN(C2)Cc1ccccc1
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.121g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
268.316g/mol
Monoisotopic Mass:
268.121g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
49.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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