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Home > Nitro Compounds > 197857-06-0
197857-06-0 | 2-Butanol, 3-methyl-1-nitro-, (2S)-
CAS No: 197857-06-0 Catalog No: AG002B4J MDL No:
Product Description
Catalog Number:
AG002B4J
Chemical Name:
2-Butanol, 3-methyl-1-nitro-, (2S)-
CAS Number:
197857-06-0
Molecular Formula:
C5H11NO3
Molecular Weight:
133.1457
IUPAC Name:
(2S)-3-methyl-1-nitrobutan-2-ol
InChI:
InChI=1S/C5H11NO3/c1-4(2)5(7)3-6(8)9/h4-5,7H,3H2,1-2H3/t5-/m1/s1
InChI Key:
KJTQHXTUICAYHG-RXMQYKEDSA-N
SMILES:
O[C@@H](C(C)C)C[N+](=O)[O-]
Properties
Complexity:
96.9
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
133.074g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
133.147g/mol
Monoisotopic Mass:
133.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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