3-(6-chloropyridazin-3-yl)prop-2-enal

C7H5ClN2O — CID 169459961

IUPAC3-(6-chloropyridazin-3-yl)prop-2-enal
SMILESO=CC=Cc1ccc(Cl)nn1
InChIInChI=1S/C7H5ClN2O/c8-7-4-3-6(9-10-7)2-1-5-11/h1-5H
InChIKeyIZOFFMIGPNUBHE-UHFFFAOYSA-N
MW168.58 g/mol
LogP1.34
Rot. Bonds2

About 3-(6-chloropyridazin-3-yl)prop-2-enal

3-(6-chloropyridazin-3-yl)prop-2-enal (PubChem CID 169459961) has the molecular formula C7H5ClN2O and a molecular weight of 168.58 g/mol. Its IUPAC name is 3-(6-chloropyridazin-3-yl)prop-2-enal.

Molecular Properties

Compound Name3-(6-chloropyridazin-3-yl)prop-2-enal
PubChem CID169459961
Molecular FormulaC7H5ClN2O
Molecular Weight168.58 g/mol
Exact Mass168.01
IUPAC Name3-(6-chloropyridazin-3-yl)prop-2-enal
SMILESO=CC=Cc1ccc(Cl)nn1
InChIInChI=1S/C7H5ClN2O/c8-7-4-3-6(9-10-7)2-1-5-11/h1-5H
InChIKeyIZOFFMIGPNUBHE-UHFFFAOYSA-N
XLogP1.34
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.58
LogP ≤ 51.34
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-(6-chloropyridazin-3-yl)prop-2-enal?
The IUPAC name of 3-(6-chloropyridazin-3-yl)prop-2-enal (CID 169459961) is 3-(6-chloropyridazin-3-yl)prop-2-enal.
What is the SMILES notation for 3-(6-chloropyridazin-3-yl)prop-2-enal?
The canonical SMILES for 3-(6-chloropyridazin-3-yl)prop-2-enal is O=CC=Cc1ccc(Cl)nn1.
What is the InChIKey of 3-(6-chloropyridazin-3-yl)prop-2-enal?
The InChIKey is IZOFFMIGPNUBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O/c8-7-4-3-6(9-10-7)2-1-5-11/h1-5H.
What are the key properties of 3-(6-chloropyridazin-3-yl)prop-2-enal?
3-(6-chloropyridazin-3-yl)prop-2-enal has a molecular weight of 168.58 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyridazin-3-yl)prop-2-enal is sourced from PubChem (CID 169459961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).