2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one

C12H15NO3 — CID 175717322

IUPAC2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one
SMILES[2H]N1Cc2c(OCCCCO)cccc2C1=O
InChIInChI=1S/C12H15NO3/c14-6-1-2-7-16-11-5-3-4-9-10(11)8-13-12(9)15/h3-5,14H,1-2,6-8H2,(H,13,15)/i/hD
InChIKeyFMLTUGWFIODORM-DYCDLGHISA-N
MW222.26 g/mol
LogP1.08
Rot. Bonds5

About 2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one

2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one (PubChem CID 175717322) has the molecular formula C12H15NO3 and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one
PubChem CID175717322
Molecular FormulaC12H15NO3
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one
SMILES[2H]N1Cc2c(OCCCCO)cccc2C1=O
InChIInChI=1S/C12H15NO3/c14-6-1-2-7-16-11-5-3-4-9-10(11)8-13-12(9)15/h3-5,14H,1-2,6-8H2,(H,13,15)/i/hD
InChIKeyFMLTUGWFIODORM-DYCDLGHISA-N
XLogP1.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoroethoxy)-2,3-dihydroisoindol-1-one
CID 171810063
4-[2-(9H-fluoren-1-yl)phenoxy]butan-1-ol
CID 151570912
11-[2-[2-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 139835438
4-[2,3-bis(4-hydroxybutoxy)phenoxy]butan-1-ol
CID 135239341
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
15-[2-(15-hydroxypentadecoxy)phenoxy]pentadecan-1-ol
CID 139621951
6-(3-amino-2-bromophenoxy)hexan-1-ol
CID 107702028
4-[4-(2-cyclopropylquinolin-4-yl)oxybutoxy]-2,3-dihydroisoindol-1-one
CID 175717349
2-(4-hydroxybutoxy)benzaldehyde
CID 60773519
1-(2-hydroxyethoxy)anthracene-9,10-dione
CID 67340699
1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]anthracene-9,10-dione
CID 100997367
4-(2-methoxyphenoxy)butan-1-ol
CID 43510003

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one?
The IUPAC name of 2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one (CID 175717322) is 2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one is [2H]N1Cc2c(OCCCCO)cccc2C1=O.
What is the InChIKey of 2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one?
The InChIKey is FMLTUGWFIODORM-DYCDLGHISA-N. The full InChI is InChI=1S/C12H15NO3/c14-6-1-2-7-16-11-5-3-4-9-10(11)8-13-12(9)15/h3-5,14H,1-2,6-8H2,(H,13,15)/i/hD.
What are the key properties of 2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one?
2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one has a molecular weight of 222.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-4-(4-hydroxybutoxy)-3H-isoindol-1-one is sourced from PubChem (CID 175717322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).