4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile

C13H13NO3 — CID 122226014

IUPAC4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile
SMILESCCC1(O)OC(c2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C13H13NO3/c1-2-13(16)12(15)7-11(17-13)10-5-3-9(8-14)4-6-10/h3-6,11,16H,2,7H2,1H3
InChIKeyZUDBMPFZPXMODC-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.69
Rot. Bonds2

About 4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile

4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile (PubChem CID 122226014) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile
PubChem CID122226014
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile
SMILESCCC1(O)OC(c2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C13H13NO3/c1-2-13(16)12(15)7-11(17-13)10-5-3-9(8-14)4-6-10/h3-6,11,16H,2,7H2,1H3
InChIKeyZUDBMPFZPXMODC-UHFFFAOYSA-N
XLogP1.69
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile
CID 81416676
4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile
CID 114154375
4-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)benzonitrile
CID 57386740
3-(4-cyanophenyl)-N,N-diethyl-2-methyloxirane-2-carboxamide
CID 72756095
4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile
CID 7055598
4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile
CID 18611717
4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
CID 25136970
4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile
CID 18611713
ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile
CID 143222280
4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile
CID 81414990
4-[(2S,6S)-6-(4-cyanophenyl)-4-oxothian-2-yl]benzonitrile
CID 122212230
4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70419836

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile?
The IUPAC name of 4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile (CID 122226014) is 4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile is CCC1(O)OC(c2ccc(C#N)cc2)CC1=O.
What is the InChIKey of 4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile?
The InChIKey is ZUDBMPFZPXMODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-13(16)12(15)7-11(17-13)10-5-3-9(8-14)4-6-10/h3-6,11,16H,2,7H2,1H3.
What are the key properties of 4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile?
4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile has a molecular weight of 231.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-5-hydroxy-4-oxooxolan-2-yl)benzonitrile is sourced from PubChem (CID 122226014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).