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Home > Nitro Compounds > 77392-54-2
77392-54-2 | 1-Butanol, 3-methyl-2-nitro-
CAS No: 77392-54-2 Catalog No: AG005MPO MDL No:
Product Description
Catalog Number:
AG005MPO
Chemical Name:
1-Butanol, 3-methyl-2-nitro-
CAS Number:
77392-54-2
Molecular Formula:
C5H11NO3
Molecular Weight:
133.1457
IUPAC Name:
3-methyl-2-nitrobutan-1-ol
InChI:
InChI=1S/C5H11NO3/c1-4(2)5(3-7)6(8)9/h4-5,7H,3H2,1-2H3
InChI Key:
DMIRKUOHEBAINR-UHFFFAOYSA-N
SMILES:
OCC([N+](=O)[O-])C(C)C
Properties
Complexity:
96.9
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
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:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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