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Home > Indoles and Oxindole > 345951-38-4
345951-38-4 | 3-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoic acid
CAS No: 345951-38-4 Catalog No: AG00JDT6 MDL No:MFCD02020283
Product Description
Catalog Number:
AG00JDT6
Chemical Name:
3-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoic acid
CAS Number:
345951-38-4
Molecular Formula:
C16H17NO4
Molecular Weight:
287.3105
MDL Number:
MFCD02020283
IUPAC Name:
3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid
InChI:
InChI=1S/C16H17NO4/c1-9-5-6-12-13(7-9)15(19)17(14(12)18)11-4-2-3-10(8-11)16(20)21/h2-4,8-9,12-13H,5-7H2,1H3,(H,20,21)
InChI Key:
WOFONWUCBAKESQ-UHFFFAOYSA-N
SMILES:
CC1CCC2C(C1)C(=O)N(C2=O)c1cccc(c1)C(=O)O
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.116g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
287.315g/mol
Monoisotopic Mass:
287.116g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.7A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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