2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid

C16H17NO4 — CID 24704479

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid
SMILESCc1ccc(N2C(=O)C3CCCCC3C2=O)c(C(=O)O)c1
InChIInChI=1S/C16H17NO4/c1-9-6-7-13(12(8-9)16(20)21)17-14(18)10-4-2-3-5-11(10)15(17)19/h6-8,10-11H,2-5H2,1H3,(H,20,21)
InChIKeyHKCOVMUGZFMMHW-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.37
Rot. Bonds2

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid (PubChem CID 24704479) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid
PubChem CID24704479
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid
SMILESCc1ccc(N2C(=O)C3CCCCC3C2=O)c(C(=O)O)c1
InChIInChI=1S/C16H17NO4/c1-9-6-7-13(12(8-9)16(20)21)17-14(18)10-4-2-3-5-11(10)15(17)19/h6-8,10-11H,2-5H2,1H3,(H,20,21)
InChIKeyHKCOVMUGZFMMHW-UHFFFAOYSA-N
XLogP2.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid
CID 51576502
2-(2-amino-4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361185
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid
CID 102726702
5-methyl-2-(3-methylazetidin-1-yl)benzoic acid
CID 79687790
5-methyl-2-(2-methylazetidin-1-yl)benzoic acid
CID 79686311
2-(4-aminopiperidin-1-yl)-5-methylbenzoic acid
CID 55082978
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406042
2-[2-(2-hydroxyethyl)piperidin-1-yl]-5-methylbenzoic acid
CID 62514460
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-5-methylbenzoic acid
CID 79884479
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid
CID 103551454
2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid
CID 79687789

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid (CID 24704479) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid is Cc1ccc(N2C(=O)C3CCCCC3C2=O)c(C(=O)O)c1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid?
The InChIKey is HKCOVMUGZFMMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-9-6-7-13(12(8-9)16(20)21)17-14(18)10-4-2-3-5-11(10)15(17)19/h6-8,10-11H,2-5H2,1H3,(H,20,21).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid is sourced from PubChem (CID 24704479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).