Home Other Building Blocks 3-cyano-4-(pyrrolidin-1-yl)benzoic acid

3-cyano-4-(pyrrolidin-1-yl)benzoic acid

CAS No.:
1311318-16-7
Catalog Number:
AG01AICE
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
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Product Description
Catalog Number:
AG01AICE
Chemical Name:
3-cyano-4-(pyrrolidin-1-yl)benzoic acid
CAS Number:
1311318-16-7
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
MDL Number:
MFCD18917273
IUPAC Name:
3-cyano-4-pyrrolidin-1-ylbenzoic acid
InChI:
InChI=1S/C12H12N2O2/c13-8-10-7-9(12(15)16)3-4-11(10)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,15,16)
InChI Key:
CZKUWDUKUYKZFL-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1N1CCCC1)C(=O)O
Properties
Complexity:
314  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
64.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Properties