2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone

C9H9N3O — CID 175800833

IUPAC2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone
SMILESO=C=CC1CN(c2ccncn2)C1
InChIInChI=1S/C9H9N3O/c13-4-2-8-5-12(6-8)9-1-3-10-7-11-9/h1-3,7-8H,5-6H2
InChIKeyPOWQCQAAPBIMJV-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.30
Rot. Bonds2

About 2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone

2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone (PubChem CID 175800833) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone.

Molecular Properties

Compound Name2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone
PubChem CID175800833
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone
SMILESO=C=CC1CN(c2ccncn2)C1
InChIInChI=1S/C9H9N3O/c13-4-2-8-5-12(6-8)9-1-3-10-7-11-9/h1-3,7-8H,5-6H2
InChIKeyPOWQCQAAPBIMJV-UHFFFAOYSA-N
XLogP0.30
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone?
The IUPAC name of 2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone (CID 175800833) is 2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone.
What is the SMILES notation for 2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone?
The canonical SMILES for 2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone is O=C=CC1CN(c2ccncn2)C1.
What is the InChIKey of 2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone?
The InChIKey is POWQCQAAPBIMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c13-4-2-8-5-12(6-8)9-1-3-10-7-11-9/h1-3,7-8H,5-6H2.
What are the key properties of 2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone?
2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone has a molecular weight of 175.19 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrimidin-4-ylazetidin-3-yl)ethenone is sourced from PubChem (CID 175800833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).