4-(4-chlorobenzoyl)oxane-4-carbonitrile

C13H12ClNO2 — CID 97035179

IUPAC4-(4-chlorobenzoyl)oxane-4-carbonitrile
SMILESN#CC1(C(=O)c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C13H12ClNO2/c14-11-3-1-10(2-4-11)12(16)13(9-15)5-7-17-8-6-13/h1-4H,5-8H2
InChIKeyLQZKMYFZTKMMCJ-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.84
Rot. Bonds2

About 4-(4-chlorobenzoyl)oxane-4-carbonitrile

4-(4-chlorobenzoyl)oxane-4-carbonitrile (PubChem CID 97035179) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)oxane-4-carbonitrile
PubChem CID97035179
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name4-(4-chlorobenzoyl)oxane-4-carbonitrile
SMILESN#CC1(C(=O)c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C13H12ClNO2/c14-11-3-1-10(2-4-11)12(16)13(9-15)5-7-17-8-6-13/h1-4H,5-8H2
InChIKeyLQZKMYFZTKMMCJ-UHFFFAOYSA-N
XLogP2.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)oxane-4-carbonitrile?
The IUPAC name of 4-(4-chlorobenzoyl)oxane-4-carbonitrile (CID 97035179) is 4-(4-chlorobenzoyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(4-chlorobenzoyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(4-chlorobenzoyl)oxane-4-carbonitrile is N#CC1(C(=O)c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of 4-(4-chlorobenzoyl)oxane-4-carbonitrile?
The InChIKey is LQZKMYFZTKMMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c14-11-3-1-10(2-4-11)12(16)13(9-15)5-7-17-8-6-13/h1-4H,5-8H2.
What are the key properties of 4-(4-chlorobenzoyl)oxane-4-carbonitrile?
4-(4-chlorobenzoyl)oxane-4-carbonitrile has a molecular weight of 249.70 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)oxane-4-carbonitrile is sourced from PubChem (CID 97035179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).