2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione

C15H23NO2 — CID 21490781

IUPAC2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione
SMILESCCCCCCN1C(=O)CC2=C(CCCC2)C1=O
InChIInChI=1S/C15H23NO2/c1-2-3-4-7-10-16-14(17)11-12-8-5-6-9-13(12)15(16)18/h2-11H2,1H3
InChIKeySCASTFOCNQLUBI-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.20
Rot. Bonds5

About 2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione

2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione (PubChem CID 21490781) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione
PubChem CID21490781
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione
SMILESCCCCCCN1C(=O)CC2=C(CCCC2)C1=O
InChIInChI=1S/C15H23NO2/c1-2-3-4-7-10-16-14(17)11-12-8-5-6-9-13(12)15(16)18/h2-11H2,1H3
InChIKeySCASTFOCNQLUBI-UHFFFAOYSA-N
XLogP3.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

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CID 70433268
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1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
2-[(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione
CID 21490748
2-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 10712328
1,5-dihexadecyl-3,7-dihydropyrrolo[2,3-f]indole-2,6-dione
CID 118343384
3-pentyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 121221286
(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
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1-dodecyl-5-sulfanylidenepyrrolidin-2-one
CID 86249937
4-octylmorpholine-3,5-dione
CID 70621864
5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 75146607

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione (CID 21490781) is 2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione is CCCCCCN1C(=O)CC2=C(CCCC2)C1=O.
What is the InChIKey of 2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione?
The InChIKey is SCASTFOCNQLUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-3-4-7-10-16-14(17)11-12-8-5-6-9-13(12)15(16)18/h2-11H2,1H3.
What are the key properties of 2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione?
2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione has a molecular weight of 249.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5,6,7,8-tetrahydro-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 21490781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).