5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one

C10H12ClNO — CID 163725051

IUPAC5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one
SMILESCCC1NC(=O)C2CC=C(Cl)C=C12
InChIInChI=1S/C10H12ClNO/c1-2-9-8-5-6(11)3-4-7(8)10(13)12-9/h3,5,7,9H,2,4H2,1H3,(H,12,13)
InChIKeyKUVVKBHSPURZRE-UHFFFAOYSA-N
MW197.66 g/mol
LogP1.96
Rot. Bonds1

About 5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one

5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one (PubChem CID 163725051) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one.

Molecular Properties

Compound Name5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one
PubChem CID163725051
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one
SMILESCCC1NC(=O)C2CC=C(Cl)C=C12
InChIInChI=1S/C10H12ClNO/c1-2-9-8-5-6(11)3-4-7(8)10(13)12-9/h3,5,7,9H,2,4H2,1H3,(H,12,13)
InChIKeyKUVVKBHSPURZRE-UHFFFAOYSA-N
XLogP1.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one?
The IUPAC name of 5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one (CID 163725051) is 5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one.
What is the SMILES notation for 5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one?
The canonical SMILES for 5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one is CCC1NC(=O)C2CC=C(Cl)C=C12.
What is the InChIKey of 5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one?
The InChIKey is KUVVKBHSPURZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-2-9-8-5-6(11)3-4-7(8)10(13)12-9/h3,5,7,9H,2,4H2,1H3,(H,12,13).
What are the key properties of 5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one?
5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one has a molecular weight of 197.66 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-2,3,7,7a-tetrahydroisoindol-1-one is sourced from PubChem (CID 163725051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).