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Home > Nitro Compounds > 89631-01-6
89631-01-6 | Octanenitrile, 3-methyl-4-nitro-
CAS No: 89631-01-6 Catalog No: AG003X7X MDL No:
Product Description
Catalog Number:
AG003X7X
Chemical Name:
Octanenitrile, 3-methyl-4-nitro-
CAS Number:
89631-01-6
Molecular Formula:
C9H16N2O2
Molecular Weight:
184.2355
IUPAC Name:
3-methyl-4-nitrooctanenitrile
InChI:
InChI=1S/C9H16N2O2/c1-3-4-5-9(11(12)13)8(2)6-7-10/h8-9H,3-6H2,1-2H3
InChI Key:
BMTLRFKOYZOGBW-UHFFFAOYSA-N
SMILES:
CCCCC(C(CC#N)C)[N+](=O)[O-]
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.121g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
184.239g/mol
Monoisotopic Mass:
184.121g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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