2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile

C18H16N2O — CID 24725297

IUPAC2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)c1ccccc1CN1CCC1
InChIInChI=1S/C18H16N2O/c19-12-14-6-1-3-8-16(14)18(21)17-9-4-2-7-15(17)13-20-10-5-11-20/h1-4,6-9H,5,10-11,13H2
InChIKeyLVHDPAJXIQUJPS-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.99
Rot. Bonds4

About 2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile

2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile (PubChem CID 24725297) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile
PubChem CID24725297
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)c1ccccc1CN1CCC1
InChIInChI=1S/C18H16N2O/c19-12-14-6-1-3-8-16(14)18(21)17-9-4-2-7-15(17)13-20-10-5-11-20/h1-4,6-9H,5,10-11,13H2
InChIKeyLVHDPAJXIQUJPS-UHFFFAOYSA-N
XLogP2.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24725290
[2-(azetidin-1-ylmethyl)phenyl]-(4-chlorophenyl)methanone
CID 24725308
[2-(azetidin-1-ylmethyl)phenyl]-(3,5-dimethylphenyl)methanone
CID 24725316
[2-(azetidin-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone
CID 24725303
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
[2-(azetidin-1-ylmethyl)phenyl]-(2,4-dichlorophenyl)methanone
CID 24725330
[2-(azetidin-1-ylmethyl)phenyl]-(3-fluorophenyl)methanone
CID 24725309
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
(3-methylphenyl)-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24725235
N'-[(2-cyanophenyl)methoxy]-2-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 60602674
(3,4-difluorophenyl)-[2-(piperidin-1-ylmethyl)phenyl]methanone
CID 24725221
(3,4-dimethylphenyl)-[2-(piperidin-1-ylmethyl)phenyl]methanone
CID 24725201

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile?
The IUPAC name of 2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile (CID 24725297) is 2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile.
What is the SMILES notation for 2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile?
The canonical SMILES for 2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile is N#Cc1ccccc1C(=O)c1ccccc1CN1CCC1.
What is the InChIKey of 2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile?
The InChIKey is LVHDPAJXIQUJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c19-12-14-6-1-3-8-16(14)18(21)17-9-4-2-7-15(17)13-20-10-5-11-20/h1-4,6-9H,5,10-11,13H2.
What are the key properties of 2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile?
2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-1-ylmethyl)benzoyl]benzonitrile is sourced from PubChem (CID 24725297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).