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

C10H9ClNO4- — CID 4100088

IUPAC2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C([O-])CN1C(=O)C2CC=C(Cl)CC2C1=O
InChIInChI=1S/C10H10ClNO4/c11-5-1-2-6-7(3-5)10(16)12(9(6)15)4-8(13)14/h1,6-7H,2-4H2,(H,13,14)/p-1
InChIKeyHFPBBBRKXPTIFX-UHFFFAOYSA-M
MW242.64 g/mol
LogP-0.75
Rot. Bonds2

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

2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 4100088) has the molecular formula C10H9ClNO4- and a molecular weight of 242.64 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID4100088
Molecular FormulaC10H9ClNO4-
Molecular Weight242.64 g/mol
Exact Mass242.02
IUPAC Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C([O-])CN1C(=O)C2CC=C(Cl)CC2C1=O
InChIInChI=1S/C10H10ClNO4/c11-5-1-2-6-7(3-5)10(16)12(9(6)15)4-8(13)14/h1,6-7H,2-4H2,(H,13,14)/p-1
InChIKeyHFPBBBRKXPTIFX-UHFFFAOYSA-M
XLogP-0.75
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-acetic acid
CID 303581
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-dimethylacetamide
CID 649305
2-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N,N-diethylacetamide
CID 651654
ethyl (5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetate
CID 2857726
2-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)propanoic acid
CID 2770873
5-chloro-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2870926
2-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)pentanoic acid
CID 2870962
2-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)hexanoic acid
CID 2870965
Cambridge id 5814654
CID 2870969
Cambridge id 5814670
CID 2870977
5-chloro-2-[(E)-3-chlorobut-2-enyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 156601259
Tetrahydrophthalimidoethanoic acid
CID 68136603

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 4100088) is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is O=C([O-])CN1C(=O)C2CC=C(Cl)CC2C1=O.
What is the InChIKey of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is HFPBBBRKXPTIFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10ClNO4/c11-5-1-2-6-7(3-5)10(16)12(9(6)15)4-8(13)14/h1,6-7H,2-4H2,(H,13,14)/p-1.
What are the key properties of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 242.64 g/mol, XLogP of -0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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)acetate is sourced from PubChem (CID 4100088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).