5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile

C15H19NO3 — CID 65255933

IUPAC5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1ccc2c(c1)OCC2O
InChIInChI=1S/C15H19NO3/c1-15(2,10-16)6-3-7-18-11-4-5-12-13(17)9-19-14(12)8-11/h4-5,8,13,17H,3,6-7,9H2,1-2H3
InChIKeyWQUNLQXJKZDPQE-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.82
Rot. Bonds5

About 5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile

5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile (PubChem CID 65255933) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile
PubChem CID65255933
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1ccc2c(c1)OCC2O
InChIInChI=1S/C15H19NO3/c1-15(2,10-16)6-3-7-18-11-4-5-12-13(17)9-19-14(12)8-11/h4-5,8,13,17H,3,6-7,9H2,1-2H3
InChIKeyWQUNLQXJKZDPQE-UHFFFAOYSA-N
XLogP2.82
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile
CID 106708821
6-(3,3,3-trifluoropropoxy)-2,3-dihydro-1-benzofuran-3-ol
CID 64566719
6-(3-fluoropropoxy)-2,3-dihydro-1-benzofuran-3-ol
CID 81113494
6-ethoxy-2,3-dihydro-1-benzofuran-3-ol
CID 63096598
6-[2-(4-bromophenoxy)ethoxy]-2,3-dihydro-1-benzofuran-3-ol
CID 63096773
4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
CID 65256760
6-but-2-ynoxy-2,3-dihydro-1-benzofuran-3-ol
CID 63096948
6-methoxy-2,3-dihydro-1-benzofuran-3-ol
CID 63096800
2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile
CID 65498641
6-[2-(1-methylpyrazol-4-yl)ethoxy]-2,3-dihydro-1-benzofuran-3-ol
CID 103749474
5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
CID 65257601
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile (CID 65255933) is 5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOc1ccc2c(c1)OCC2O.
What is the InChIKey of 5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile?
The InChIKey is WQUNLQXJKZDPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,10-16)6-3-7-18-11-4-5-12-13(17)9-19-14(12)8-11/h4-5,8,13,17H,3,6-7,9H2,1-2H3.
What are the key properties of 5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile?
5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile has a molecular weight of 261.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).