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Home > Nitro Compounds > 115877-40-2
115877-40-2 | 1H-Inden-1-one, 2,3-dihydro-2-(3-hydroxypropyl)-2-nitro-
CAS No: 115877-40-2 Catalog No: AG000H1W MDL No:
Product Description
Catalog Number:
AG000H1W
Chemical Name:
1H-Inden-1-one, 2,3-dihydro-2-(3-hydroxypropyl)-2-nitro-
CAS Number:
115877-40-2
Molecular Formula:
C12H13NO4
Molecular Weight:
235.2359
IUPAC Name:
2-(3-hydroxypropyl)-2-nitro-3H-inden-1-one
InChI:
InChI=1S/C12H13NO4/c14-7-3-6-12(13(16)17)8-9-4-1-2-5-10(9)11(12)15/h1-2,4-5,14H,3,6-8H2
InChI Key:
OVCZVCIXFPWTOV-UHFFFAOYSA-N
SMILES:
OCCCC1(Cc2c(C1=O)cccc2)[N+](=O)[O-]
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.084g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.239g/mol
Monoisotopic Mass:
235.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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