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

C16H17NO4 — CID 51576502

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C16H17NO4/c1-9-10(16(20)21)7-4-8-13(9)17-14(18)11-5-2-3-6-12(11)15(17)19/h4,7-8,11-12H,2-3,5-6H2,1H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyJHMXSCITMVVPFR-RYUDHWBXSA-N
MW287.31 g/mol
LogP2.37
Rot. Bonds2

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

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid (PubChem CID 51576502) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid
PubChem CID51576502
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C16H17NO4/c1-9-10(16(20)21)7-4-8-13(9)17-14(18)11-5-2-3-6-12(11)15(17)19/h4,7-8,11-12H,2-3,5-6H2,1H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyJHMXSCITMVVPFR-RYUDHWBXSA-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

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid
CID 24704479
3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid
CID 104570426
methoxycyclopentane;2-methylbenzene-1,3-dicarboxylic acid
CID 174894159
isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane
CID 174555520
cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid
CID 174867146
4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
CID 103979230
5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid
CID 24711422
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
CID 62946930
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
(3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2267253
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid (CID 51576502) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid?
The InChIKey is JHMXSCITMVVPFR-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H17NO4/c1-9-10(16(20)21)7-4-8-13(9)17-14(18)11-5-2-3-6-12(11)15(17)19/h4,7-8,11-12H,2-3,5-6H2,1H3,(H,20,21)/t11-,12-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid?
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-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 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 51576502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).