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Home > Other Heterocycles > 80986-21-6
80986-21-6 | (1S,4S)-2,5-diazabicyclo[2.2.1]heptan-3-one
CAS No: 80986-21-6 Catalog No: AG00J2X7 MDL No:MFCD19687985
Product Description
Catalog Number:
AG00J2X7
Chemical Name:
(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-3-one
CAS Number:
80986-21-6
Molecular Formula:
C5H8N2O
Molecular Weight:
112.1298
MDL Number:
MFCD19687985
IUPAC Name:
(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-3-one
InChI:
InChI=1S/C5H8N2O/c8-5-4-1-3(7-5)2-6-4/h3-4,6H,1-2H2,(H,7,8)/t3-,4-/m0/s1
InChI Key:
QNXBWPAFCHPJMM-IMJSIDKUSA-N
SMILES:
O=C1N[C@H]2C[C@@H]1NC2
Properties
Complexity:
134
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
112.064g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
112.132g/mol
Monoisotopic Mass:
112.064g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
41.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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