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862156-56-7 | Pyridine, 2-[(2-methyl-1H-imidazol-1-yl)methyl]-, (2E)-2-butenedioate
CAS No: 862156-56-7 Catalog No: AG008F37 MDL No:
Product Description
Catalog Number:
AG008F37
Chemical Name:
Pyridine, 2-[(2-methyl-1H-imidazol-1-yl)methyl]-, (2E)-2-butenedioate
CAS Number:
862156-56-7
Molecular Formula:
C14H15N3O4
Molecular Weight:
289.2866
IUPAC Name:
but-2-enedioic acid;2-[(2-methylimidazol-1-yl)methyl]pyridine
InChI:
InChI=1S/C10H11N3.C4H4O4/c1-9-11-6-7-13(9)8-10-4-2-3-5-12-10;5-3(6)1-2-4(7)8/h2-7H,8H2,1H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
VXGHNCAEIMCDOR-UHFFFAOYSA-N
SMILES:
Cc1nccn1Cc1ccccn1.OC(=O)/C=C/C(=O)O
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.106g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
289.291g/mol
Monoisotopic Mass:
289.106g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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