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120049-02-7 | 2-Butenedioic acid, 2-(1H-imidazol-1-yl)-, dimethyl ester, (Z)- (9CI)
CAS No: 120049-02-7 Catalog No: AG000Q6S MDL No:
Product Description
Catalog Number:
AG000Q6S
Chemical Name:
2-Butenedioic acid, 2-(1H-imidazol-1-yl)-, dimethyl ester, (Z)- (9CI)
CAS Number:
120049-02-7
Molecular Formula:
C9H10N2O4
Molecular Weight:
210.1867
IUPAC Name:
dimethyl 2-imidazol-1-ylbut-2-enedioate
InChI:
InChI=1S/C9H10N2O4/c1-14-8(12)5-7(9(13)15-2)11-4-3-10-6-11/h3-6H,1-2H3
InChI Key:
MFIZANGTEQKTDT-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C(\n1cncc1)/C(=O)OC
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.064g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
210.189g/mol
Monoisotopic Mass:
210.064g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.2
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