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

C14H18ClNO4 — CID 2870965

IUPAC2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)C2CC=C(Cl)CC2C1=O
InChIInChI=1S/C14H18ClNO4/c1-2-3-4-11(14(19)20)16-12(17)9-6-5-8(15)7-10(9)13(16)18/h5,9-11H,2-4,6-7H2,1H3,(H,19,20)
InChIKeyNUKMWUWMUQVTFL-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.15
Rot. Bonds5

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

2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid (PubChem CID 2870965) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid.

Molecular Properties

Compound Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid
PubChem CID2870965
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)C2CC=C(Cl)CC2C1=O
InChIInChI=1S/C14H18ClNO4/c1-2-3-4-11(14(19)20)16-12(17)9-6-5-8(15)7-10(9)13(16)18/h5,9-11H,2-4,6-7H2,1H3,(H,19,20)
InChIKeyNUKMWUWMUQVTFL-UHFFFAOYSA-N
XLogP2.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid?
The IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid (CID 2870965) is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid.
What is the SMILES notation for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid?
The canonical SMILES for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid is CCCCC(C(=O)O)N1C(=O)C2CC=C(Cl)CC2C1=O.
What is the InChIKey of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid?
The InChIKey is NUKMWUWMUQVTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-2-3-4-11(14(19)20)16-12(17)9-6-5-8(15)7-10(9)13(16)18/h5,9-11H,2-4,6-7H2,1H3,(H,19,20).
What are the key properties of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid?
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid is sourced from PubChem (CID 2870965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).