4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile

C12H11NO2 — CID 134988916

IUPAC4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile
SMILESCC[C@H]1C(=O)O[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO2/c1-2-10-11(15-12(10)14)9-5-3-8(7-13)4-6-9/h3-6,10-11H,2H2,1H3/t10-,11+/m1/s1
InChIKeySGIGEJRGJFYMJM-MNOVXSKESA-N
MW201.23 g/mol
LogP2.18
Rot. Bonds2

About 4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile

4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile (PubChem CID 134988916) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile
PubChem CID134988916
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile
SMILESCC[C@H]1C(=O)O[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO2/c1-2-10-11(15-12(10)14)9-5-3-8(7-13)4-6-9/h3-6,10-11H,2H2,1H3/t10-,11+/m1/s1
InChIKeySGIGEJRGJFYMJM-MNOVXSKESA-N
XLogP2.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-cyanobenzoate
CID 81589
Methyl 4-(cyanomethyl)benzoate
CID 848548
Methyl 4-(cyanoacetyl)benzoate
CID 736021
(R)-alpha-Acetoxyphenylacetonitrile
CID 11041226
methyl 4-[(2R)-4-oxooxetan-2-yl]benzoate
CID 16725157
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-(p-tolyl)-, (E)-
CID 21789883
Methyl 2-(acetoxy(p-tolyl)methyl)acrylate
CID 13929721
Methyl 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoate
CID 43186500
2-Methoxycarbonylprop-2-enyl 4-cyanobenzoate
CID 57793845
4-Cyanobenzoic acid, butyl ester
CID 531614
Tert-butyl 4-(cyanomethyl)benzoate
CID 21925021
4-(3-Methylidene-4-oxooxetan-2-yl)benzonitrile
CID 122190341

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile?
The IUPAC name of 4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile (CID 134988916) is 4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile is CC[C@H]1C(=O)O[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile?
The InChIKey is SGIGEJRGJFYMJM-MNOVXSKESA-N. The full InChI is InChI=1S/C12H11NO2/c1-2-10-11(15-12(10)14)9-5-3-8(7-13)4-6-9/h3-6,10-11H,2H2,1H3/t10-,11+/m1/s1.
What are the key properties of 4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile?
4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile has a molecular weight of 201.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-ethyl-4-oxooxetan-2-yl]benzonitrile is sourced from PubChem (CID 134988916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).