2-chloro-3-pyrimidin-5-ylpropanal

C7H7ClN2O — CID 107590069

IUPAC2-chloro-3-pyrimidin-5-ylpropanal
SMILESO=CC(Cl)Cc1cncnc1
InChIInChI=1S/C7H7ClN2O/c8-7(4-11)1-6-2-9-5-10-3-6/h2-5,7H,1H2
InChIKeyQXANTAJYUUWPGK-UHFFFAOYSA-N
MW170.60 g/mol
LogP0.83
Rot. Bonds3

About 2-chloro-3-pyrimidin-5-ylpropanal

2-chloro-3-pyrimidin-5-ylpropanal (PubChem CID 107590069) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is 2-chloro-3-pyrimidin-5-ylpropanal.

Molecular Properties

Compound Name2-chloro-3-pyrimidin-5-ylpropanal
PubChem CID107590069
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC Name2-chloro-3-pyrimidin-5-ylpropanal
SMILESO=CC(Cl)Cc1cncnc1
InChIInChI=1S/C7H7ClN2O/c8-7(4-11)1-6-2-9-5-10-3-6/h2-5,7H,1H2
InChIKeyQXANTAJYUUWPGK-UHFFFAOYSA-N
XLogP0.83
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.60
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-pyrimidin-5-ylpropanal?
The IUPAC name of 2-chloro-3-pyrimidin-5-ylpropanal (CID 107590069) is 2-chloro-3-pyrimidin-5-ylpropanal.
What is the SMILES notation for 2-chloro-3-pyrimidin-5-ylpropanal?
The canonical SMILES for 2-chloro-3-pyrimidin-5-ylpropanal is O=CC(Cl)Cc1cncnc1.
What is the InChIKey of 2-chloro-3-pyrimidin-5-ylpropanal?
The InChIKey is QXANTAJYUUWPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O/c8-7(4-11)1-6-2-9-5-10-3-6/h2-5,7H,1H2.
What are the key properties of 2-chloro-3-pyrimidin-5-ylpropanal?
2-chloro-3-pyrimidin-5-ylpropanal has a molecular weight of 170.60 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-pyrimidin-5-ylpropanal is sourced from PubChem (CID 107590069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).