2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione

C15H17NO3 — CID 114757379

IUPAC2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CC1(CCO)CC1
InChIInChI=1S/C15H17NO3/c17-8-7-15(5-6-15)10-16-13(18)9-11-3-1-2-4-12(11)14(16)19/h1-4,17H,5-10H2
InChIKeyPOKRYYLWCKMEML-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.37
Rot. Bonds4

About 2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione

2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione (PubChem CID 114757379) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione
PubChem CID114757379
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CC1(CCO)CC1
InChIInChI=1S/C15H17NO3/c17-8-7-15(5-6-15)10-16-13(18)9-11-3-1-2-4-12(11)14(16)19/h1-4,17H,5-10H2
InChIKeyPOKRYYLWCKMEML-UHFFFAOYSA-N
XLogP1.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(2-aminoethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione
CID 65481749
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-prop-2-enyl-4H-isoquinoline-1,3-dione
CID 58158111
(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide
CID 63703881
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096
2-[1-(hydroxymethyl)cyclopentyl]-4H-isoquinoline-1,3-dione
CID 62522144
2-[[1-(hydroxymethyl)cyclopentyl]methyl]isoindole-1,3-dione
CID 71756779
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002
2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
CID 65443210
2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione
CID 43169305
2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
CID 62038047

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione (CID 114757379) is 2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1CC1(CCO)CC1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is POKRYYLWCKMEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-8-7-15(5-6-15)10-16-13(18)9-11-3-1-2-4-12(11)14(16)19/h1-4,17H,5-10H2.
What are the key properties of 2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione?
2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 259.30 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 114757379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).