4-(1-acetylazetidin-3-yl)benzonitrile

C12H12N2O — CID 123882801

IUPAC4-(1-acetylazetidin-3-yl)benzonitrile
SMILESCC(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C12H12N2O/c1-9(15)14-7-12(8-14)11-4-2-10(6-13)3-5-11/h2-5,12H,7-8H2,1H3
InChIKeyTUQVLIZTMOVSKL-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.50
Rot. Bonds1

About 4-(1-acetylazetidin-3-yl)benzonitrile

4-(1-acetylazetidin-3-yl)benzonitrile (PubChem CID 123882801) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-(1-acetylazetidin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-acetylazetidin-3-yl)benzonitrile
PubChem CID123882801
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name4-(1-acetylazetidin-3-yl)benzonitrile
SMILESCC(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C12H12N2O/c1-9(15)14-7-12(8-14)11-4-2-10(6-13)3-5-11/h2-5,12H,7-8H2,1H3
InChIKeyTUQVLIZTMOVSKL-UHFFFAOYSA-N
XLogP1.50
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-acetylazetidin-3-yl)benzonitrile?
The IUPAC name of 4-(1-acetylazetidin-3-yl)benzonitrile (CID 123882801) is 4-(1-acetylazetidin-3-yl)benzonitrile.
What is the SMILES notation for 4-(1-acetylazetidin-3-yl)benzonitrile?
The canonical SMILES for 4-(1-acetylazetidin-3-yl)benzonitrile is CC(=O)N1CC(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-(1-acetylazetidin-3-yl)benzonitrile?
The InChIKey is TUQVLIZTMOVSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-9(15)14-7-12(8-14)11-4-2-10(6-13)3-5-11/h2-5,12H,7-8H2,1H3.
What are the key properties of 4-(1-acetylazetidin-3-yl)benzonitrile?
4-(1-acetylazetidin-3-yl)benzonitrile has a molecular weight of 200.24 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetylazetidin-3-yl)benzonitrile is sourced from PubChem (CID 123882801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).