2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde

C12H12N2O2 — CID 84784689

IUPAC2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde
SMILESO=Cc1ccccc1N1C(=O)C2CC1CN2
InChIInChI=1S/C12H12N2O2/c15-7-8-3-1-2-4-11(8)14-9-5-10(12(14)16)13-6-9/h1-4,7,9-10,13H,5-6H2
InChIKeyXDRBCWIOXIQQNP-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.58
Rot. Bonds2

About 2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde

2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde (PubChem CID 84784689) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde
PubChem CID84784689
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde
SMILESO=Cc1ccccc1N1C(=O)C2CC1CN2
InChIInChI=1S/C12H12N2O2/c15-7-8-3-1-2-4-11(8)14-9-5-10(12(14)16)13-6-9/h1-4,7,9-10,13H,5-6H2
InChIKeyXDRBCWIOXIQQNP-UHFFFAOYSA-N
XLogP0.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84785427
(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 10726273
2-[2-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84794621
2-(6-oxo-2-thia-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84796190
3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid
CID 84795288
2-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)benzaldehyde
CID 84776217
2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde
CID 84784776
2-(3-hydroxyazetidin-1-yl)benzaldehyde
CID 130858337
2-(3-methylsulfanylazetidin-1-yl)benzaldehyde
CID 167494752
2-(2-azabicyclo[4.1.0]heptan-2-yl)benzaldehyde
CID 117045336
5-(2-aminophenyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 84777810
2-(5-oxomorpholin-3-yl)benzaldehyde
CID 115023845

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde?
The IUPAC name of 2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde (CID 84784689) is 2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde.
What is the SMILES notation for 2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde?
The canonical SMILES for 2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde is O=Cc1ccccc1N1C(=O)C2CC1CN2.
What is the InChIKey of 2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde?
The InChIKey is XDRBCWIOXIQQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-7-8-3-1-2-4-11(8)14-9-5-10(12(14)16)13-6-9/h1-4,7,9-10,13H,5-6H2.
What are the key properties of 2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde?
2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde has a molecular weight of 216.24 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde is sourced from PubChem (CID 84784689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).