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Home > Other Heterocycles > 125736-26-7
125736-26-7 | 9-Azabicyclo[4.2.1]non-2-ene-2-carboxamide, N,N-dimethyl-, (1R)-, (2E)-2-butenedioate (1:1) (9CI)
CAS No: 125736-26-7 Catalog No: AG000OKQ MDL No:
Product Description
Catalog Number:
AG000OKQ
Chemical Name:
9-Azabicyclo[4.2.1]non-2-ene-2-carboxamide, N,N-dimethyl-, (1R)-, (2E)-2-butenedioate (1:1) (9CI)
CAS Number:
125736-26-7
Molecular Formula:
C15H22N2O5
Molecular Weight:
310.3456
IUPAC Name:
but-2-enedioic acid;(1R)-N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide
InChI:
InChI=1S/C11H18N2O.C4H4O4/c1-13(2)11(14)9-5-3-4-8-6-7-10(9)12-8;5-3(6)1-2-4(7)8/h5,8,10,12H,3-4,6-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t8?,10-;/m1./s1
InChI Key:
DPJNPPIWWFFZPK-JDXSOMNQSA-N
SMILES:
O=C(C1=CCCC2N[C@@H]1CC2)N(C)C.OC(=O)/C=C/C(=O)O
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
310.153g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
310.35g/mol
Monoisotopic Mass:
310.153g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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