4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile

C13H15NO2 — CID 107684826

IUPAC4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile
SMILESN#CCCCOc1ccc2c(c1)CCC2O
InChIInChI=1S/C13H15NO2/c14-7-1-2-8-16-11-4-5-12-10(9-11)3-6-13(12)15/h4-5,9,13,15H,1-3,6,8H2
InChIKeyPBJLLHMVXBTZNB-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.35
Rot. Bonds4

About 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile

4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile (PubChem CID 107684826) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile.

Molecular Properties

Compound Name4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile
PubChem CID107684826
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile
SMILESN#CCCCOc1ccc2c(c1)CCC2O
InChIInChI=1S/C13H15NO2/c14-7-1-2-8-16-11-4-5-12-10(9-11)3-6-13(12)15/h4-5,9,13,15H,1-3,6,8H2
InChIKeyPBJLLHMVXBTZNB-UHFFFAOYSA-N
XLogP2.35
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684542
5-octoxy-2,3-dihydro-1H-inden-1-ol
CID 107684624
5-(2-cyclopropylethoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684696
5-[3-(2,2,2-trifluoroethoxy)propoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684669
(1R)-5-[2-(2-methylpropoxy)ethoxy]-2,3-dihydro-1H-inden-1-ol
CID 114091316
methyl 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
CID 107684768
5-(2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684629
5-but-2-ynoxy-2,3-dihydro-1H-inden-1-ol
CID 107684782
5-[(4-hydroxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684857
5-(2-hydroxybutoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684878
6-(5-fluoropentoxy)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 114280270
(1S)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 114091258

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile?
The IUPAC name of 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile (CID 107684826) is 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile.
What is the SMILES notation for 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile?
The canonical SMILES for 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile is N#CCCCOc1ccc2c(c1)CCC2O.
What is the InChIKey of 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile?
The InChIKey is PBJLLHMVXBTZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c14-7-1-2-8-16-11-4-5-12-10(9-11)3-6-13(12)15/h4-5,9,13,15H,1-3,6,8H2.
What are the key properties of 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile?
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile has a molecular weight of 217.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile is sourced from PubChem (CID 107684826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).