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86454-37-7 | ethyl 4-(2-formylpyrrol-1-yl)benzoate
CAS No: 86454-37-7 Catalog No: AG004N01 MDL No:MFCD02177627
Product Description
Catalog Number:
AG004N01
Chemical Name:
ethyl 4-(2-formylpyrrol-1-yl)benzoate
CAS Number:
86454-37-7
Molecular Formula:
C14H13NO3
Molecular Weight:
243.2579
MDL Number:
MFCD02177627
IUPAC Name:
ethyl 4-(2-formylpyrrol-1-yl)benzoate
InChI:
InChI=1S/C14H13NO3/c1-2-18-14(17)11-5-7-12(8-6-11)15-9-3-4-13(15)10-16/h3-10H,2H2,1H3
InChI Key:
ADNPMYNBUFWURJ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)n1cccc1C=O
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.09g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
243.262g/mol
Monoisotopic Mass:
243.09g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
48.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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