5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid

C16H14ClNO4 — CID 896659

IUPAC5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
SMILESCC1=CC[C@H]2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]2C1
InChIInChI=1S/C16H14ClNO4/c1-8-2-4-10-11(6-8)15(20)18(14(10)19)9-3-5-13(17)12(7-9)16(21)22/h2-3,5,7,10-11H,4,6H2,1H3,(H,21,22)/t10-,11+/m1/s1
InChIKeyCOPLECYLFKVOII-MNOVXSKESA-N
MW319.74 g/mol
LogP2.88
Rot. Bonds2

About 5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid

5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid (PubChem CID 896659) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is 5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
PubChem CID896659
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
SMILESCC1=CC[C@H]2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]2C1
InChIInChI=1S/C16H14ClNO4/c1-8-2-4-10-11(6-8)15(20)18(14(10)19)9-3-5-13(17)12(7-9)16(21)22/h2-3,5,7,10-11H,4,6H2,1H3,(H,21,22)/t10-,11+/m1/s1
InChIKeyCOPLECYLFKVOII-MNOVXSKESA-N
XLogP2.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.88
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'}

Analyze 5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid (CID 896659) is 5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid is CC1=CC[C@H]2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]2C1.
What is the InChIKey of 5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid?
The InChIKey is COPLECYLFKVOII-MNOVXSKESA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-8-2-4-10-11(6-8)15(20)18(14(10)19)9-3-5-13(17)12(7-9)16(21)22/h2-3,5,7,10-11H,4,6H2,1H3,(H,21,22)/t10-,11+/m1/s1.
What are the key properties of 5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid?
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid has a molecular weight of 319.74 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 896659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).