2-(azetidin-1-yl)-5-formylbenzonitrile

C11H10N2O — CID 126980598

IUPAC2-(azetidin-1-yl)-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1N1CCC1
InChIInChI=1S/C11H10N2O/c12-7-10-6-9(8-14)2-3-11(10)13-4-1-5-13/h2-3,6,8H,1,4-5H2
InChIKeyIDZHSXWZHDQQNY-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.58
Rot. Bonds2

About 2-(azetidin-1-yl)-5-formylbenzonitrile

2-(azetidin-1-yl)-5-formylbenzonitrile (PubChem CID 126980598) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-5-formylbenzonitrile.

Molecular Properties

Compound Name2-(azetidin-1-yl)-5-formylbenzonitrile
PubChem CID126980598
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name2-(azetidin-1-yl)-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1N1CCC1
InChIInChI=1S/C11H10N2O/c12-7-10-6-9(8-14)2-3-11(10)13-4-1-5-13/h2-3,6,8H,1,4-5H2
InChIKeyIDZHSXWZHDQQNY-UHFFFAOYSA-N
XLogP1.58
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-5-formylbenzonitrile?
The IUPAC name of 2-(azetidin-1-yl)-5-formylbenzonitrile (CID 126980598) is 2-(azetidin-1-yl)-5-formylbenzonitrile.
What is the SMILES notation for 2-(azetidin-1-yl)-5-formylbenzonitrile?
The canonical SMILES for 2-(azetidin-1-yl)-5-formylbenzonitrile is N#Cc1cc(C=O)ccc1N1CCC1.
What is the InChIKey of 2-(azetidin-1-yl)-5-formylbenzonitrile?
The InChIKey is IDZHSXWZHDQQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c12-7-10-6-9(8-14)2-3-11(10)13-4-1-5-13/h2-3,6,8H,1,4-5H2.
What are the key properties of 2-(azetidin-1-yl)-5-formylbenzonitrile?
2-(azetidin-1-yl)-5-formylbenzonitrile has a molecular weight of 186.21 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-5-formylbenzonitrile is sourced from PubChem (CID 126980598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).