870540-39-9
4-(3-ACETYL-2,5-DIMETHYL-1H-PYRROL-1-YL)BENZOIC ACID
Name4-(3-ACETYL-2,5-DIMETHYL-1H-PYRROL-1-YL)BENZOIC ACID
1Identification
【Name】
4-(3-ACETYL-2,5-DIMETHYL-1H-PYRROL-1-YL)BENZOIC ACID
【CAS】
【MDL】
MFCD08691817
【English Synonyms】
【Formula】
C15 H15 N O3
【MolWeight】
257.288
【Inchi】
InChI=1S/C15H15NO3/c1-9-8-14(11(3)17)10(2)16(9)13-6-4-12(5-7-13)15(18)19/h4-8H,1-3H3,(H,18,19)
【InChIKey】
InChIKey=KGJRYCFRNREEOJ-UHFFFAOYSA-N
【SMILES】
Cc1cc(c(n1c2ccc(cc2)C(=O)O)C)C(=O)C
【MOL File】
4-(3-ACETYL-2,5-DIME….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:4
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-(3-ACETYL-2,5-DIMETHYL-1H-PYRROL-1-YL)BENZOIC ACID.cml