3-(2-pyrimidin-5-ylphenyl)prop-2-enal

C13H10N2O — CID 173239002

IUPAC3-(2-pyrimidin-5-ylphenyl)prop-2-enal
SMILESO=CC=Cc1ccccc1-c1cncnc1
InChIInChI=1S/C13H10N2O/c16-7-3-5-11-4-1-2-6-13(11)12-8-14-10-15-9-12/h1-10H
InChIKeyUZDBVFAJFXNZHB-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.36
Rot. Bonds3

About 3-(2-pyrimidin-5-ylphenyl)prop-2-enal

3-(2-pyrimidin-5-ylphenyl)prop-2-enal (PubChem CID 173239002) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-(2-pyrimidin-5-ylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(2-pyrimidin-5-ylphenyl)prop-2-enal
PubChem CID173239002
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name3-(2-pyrimidin-5-ylphenyl)prop-2-enal
SMILESO=CC=Cc1ccccc1-c1cncnc1
InChIInChI=1S/C13H10N2O/c16-7-3-5-11-4-1-2-6-13(11)12-8-14-10-15-9-12/h1-10H
InChIKeyUZDBVFAJFXNZHB-UHFFFAOYSA-N
XLogP2.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrimidin-5-ylphenyl)prop-2-enal?
The IUPAC name of 3-(2-pyrimidin-5-ylphenyl)prop-2-enal (CID 173239002) is 3-(2-pyrimidin-5-ylphenyl)prop-2-enal.
What is the SMILES notation for 3-(2-pyrimidin-5-ylphenyl)prop-2-enal?
The canonical SMILES for 3-(2-pyrimidin-5-ylphenyl)prop-2-enal is O=CC=Cc1ccccc1-c1cncnc1.
What is the InChIKey of 3-(2-pyrimidin-5-ylphenyl)prop-2-enal?
The InChIKey is UZDBVFAJFXNZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c16-7-3-5-11-4-1-2-6-13(11)12-8-14-10-15-9-12/h1-10H.
What are the key properties of 3-(2-pyrimidin-5-ylphenyl)prop-2-enal?
3-(2-pyrimidin-5-ylphenyl)prop-2-enal has a molecular weight of 210.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrimidin-5-ylphenyl)prop-2-enal is sourced from PubChem (CID 173239002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).