942-74-5
5-CYANO-4-ETHYL-3-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID
Name5-CYANO-4-ETHYL-3-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID
1Identification
【Name】
5-CYANO-4-ETHYL-3-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID
【CAS】
【MDL】
MFCD18377841
【English Synonyms】
【Formula】
C9 H10 N2 O2
【MolWeight】
178.19
【Inchi】
InChI=1S/C9H10N2O2/c1-3-6-5(2)8(9(12)13)11-7(6)4-10/h11H,3H2,1-2H3,(H,12,13)
【InChIKey】
InChIKey=CGSVSCOUAJEOKQ-UHFFFAOYSA-N
【SMILES】
CCc1c(c([nH]c1C#N)C(=O)O)C
【MOL File】
5-CYANO-4-ETHYL-3-ME….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:4
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-CYANO-4-ETHYL-3-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID.cml