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

C11H9NO2 — CID 134919374

IUPAC4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile
SMILESC[C@@H]1C(=O)O[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C11H9NO2/c1-7-10(14-11(7)13)9-4-2-8(6-12)3-5-9/h2-5,7,10H,1H3/t7-,10+/m0/s1
InChIKeyFXOCBQDCZNGIEL-OIBJUYFYSA-N
MW187.20 g/mol
LogP1.79
Rot. Bonds1

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

4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile (PubChem CID 134919374) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile
PubChem CID134919374
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile
SMILESC[C@@H]1C(=O)O[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C11H9NO2/c1-7-10(14-11(7)13)9-4-2-8(6-12)3-5-9/h2-5,7,10H,1H3/t7-,10+/m0/s1
InChIKeyFXOCBQDCZNGIEL-OIBJUYFYSA-N
XLogP1.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.79
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
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(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
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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,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile?
The IUPAC name of 4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile (CID 134919374) is 4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile is C[C@@H]1C(=O)O[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile?
The InChIKey is FXOCBQDCZNGIEL-OIBJUYFYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-7-10(14-11(7)13)9-4-2-8(6-12)3-5-9/h2-5,7,10H,1H3/t7-,10+/m0/s1.
What are the key properties of 4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile?
4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile has a molecular weight of 187.20 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-methyl-4-oxooxetan-2-yl]benzonitrile is sourced from PubChem (CID 134919374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).