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88075-96-1 | 1H-Pyrrole-1-acetic acid, 3-formyl-, ethyl ester
CAS No: 88075-96-1 Catalog No: AG004KGW MDL No:
Product Description
Catalog Number:
AG004KGW
Chemical Name:
1H-Pyrrole-1-acetic acid, 3-formyl-, ethyl ester
CAS Number:
88075-96-1
Molecular Formula:
C9H11NO3
Molecular Weight:
181.1885
IUPAC Name:
ethyl 2-(3-formylpyrrol-1-yl)acetate
InChI:
InChI=1S/C9H11NO3/c1-2-13-9(12)6-10-4-3-8(5-10)7-11/h3-5,7H,2,6H2,1H3
InChI Key:
OATFDEGYPLXUOB-UHFFFAOYSA-N
SMILES:
CCOC(=O)Cn1ccc(c1)C=O
Properties
Complexity:
193
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.074g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.191g/mol
Monoisotopic Mass:
181.074g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
48.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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