5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile

C12H11NO2 — CID 82125983

IUPAC5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile
SMILESCc1cccc(C2CC(C#N)C(=O)O2)c1
InChIInChI=1S/C12H11NO2/c1-8-3-2-4-9(5-8)11-6-10(7-13)12(14)15-11/h2-5,10-11H,6H2,1H3
InChIKeyGZSUANDWBSGQIQ-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.12
Rot. Bonds1

About 5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile

5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile (PubChem CID 82125983) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile.

Molecular Properties

Compound Name5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile
PubChem CID82125983
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile
SMILESCc1cccc(C2CC(C#N)C(=O)O2)c1
InChIInChI=1S/C12H11NO2/c1-8-3-2-4-9(5-8)11-6-10(7-13)12(14)15-11/h2-5,10-11H,6H2,1H3
InChIKeyGZSUANDWBSGQIQ-UHFFFAOYSA-N
XLogP2.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile?
The IUPAC name of 5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile (CID 82125983) is 5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile.
What is the SMILES notation for 5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile?
The canonical SMILES for 5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile is Cc1cccc(C2CC(C#N)C(=O)O2)c1.
What is the InChIKey of 5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile?
The InChIKey is GZSUANDWBSGQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8-3-2-4-9(5-8)11-6-10(7-13)12(14)15-11/h2-5,10-11H,6H2,1H3.
What are the key properties of 5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile?
5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile has a molecular weight of 201.22 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile is sourced from PubChem (CID 82125983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).