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

C16H15NO4 — CID 63652638

IUPAC5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid
SMILESCc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1C(=O)O
InChIInChI=1S/C16H15NO4/c1-9-6-7-10(8-13(9)16(20)21)17-14(18)11-4-2-3-5-12(11)15(17)19/h2-3,6-8,11-12H,4-5H2,1H3,(H,20,21)
InChIKeyIVEFDGHLOATHLQ-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.15
Rot. Bonds2

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

5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid (PubChem CID 63652638) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid
PubChem CID63652638
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid
SMILESCc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1C(=O)O
InChIInChI=1S/C16H15NO4/c1-9-6-7-10(8-13(9)16(20)21)17-14(18)11-4-2-3-5-12(11)15(17)19/h2-3,6-8,11-12H,4-5H2,1H3,(H,20,21)
InChIKeyIVEFDGHLOATHLQ-UHFFFAOYSA-N
XLogP2.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 92694866
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 671394
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid
CID 7431149
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid
CID 30071161
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 896659
5-(3,5-dioxomorpholin-4-yl)-2-methylbenzoic acid
CID 63652998
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid
CID 3666895
5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 898781
(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 866454
5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
CID 65298280
2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098854
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406042

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid?
The IUPAC name of 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid (CID 63652638) is 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid is Cc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1C(=O)O.
What is the InChIKey of 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid?
The InChIKey is IVEFDGHLOATHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-9-6-7-10(8-13(9)16(20)21)17-14(18)11-4-2-3-5-12(11)15(17)19/h2-3,6-8,11-12H,4-5H2,1H3,(H,20,21).
What are the key properties of 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid?
5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 63652638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).