3-(3-chloro-2-pyridinyl)prop-2-enal

C8H6ClNO — CID 169458667

IUPAC3-(3-chloro-2-pyridinyl)prop-2-enal
SMILESO=CC=Cc1ncccc1Cl
InChIInChI=1S/C8H6ClNO/c9-7-3-1-5-10-8(7)4-2-6-11/h1-6H
InChIKeyNHESLFQUTDTQRO-UHFFFAOYSA-N
MW167.59 g/mol
LogP1.95
Rot. Bonds2

About 3-(3-chloro-2-pyridinyl)prop-2-enal

3-(3-chloro-2-pyridinyl)prop-2-enal (PubChem CID 169458667) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 3-(3-chloro-2-pyridinyl)prop-2-enal.

Molecular Properties

Compound Name3-(3-chloro-2-pyridinyl)prop-2-enal
PubChem CID169458667
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name3-(3-chloro-2-pyridinyl)prop-2-enal
SMILESO=CC=Cc1ncccc1Cl
InChIInChI=1S/C8H6ClNO/c9-7-3-1-5-10-8(7)4-2-6-11/h1-6H
InChIKeyNHESLFQUTDTQRO-UHFFFAOYSA-N
XLogP1.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-chloro-2-pyridinyl)prop-2-enal?
The IUPAC name of 3-(3-chloro-2-pyridinyl)prop-2-enal (CID 169458667) is 3-(3-chloro-2-pyridinyl)prop-2-enal.
What is the SMILES notation for 3-(3-chloro-2-pyridinyl)prop-2-enal?
The canonical SMILES for 3-(3-chloro-2-pyridinyl)prop-2-enal is O=CC=Cc1ncccc1Cl.
What is the InChIKey of 3-(3-chloro-2-pyridinyl)prop-2-enal?
The InChIKey is NHESLFQUTDTQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c9-7-3-1-5-10-8(7)4-2-6-11/h1-6H.
What are the key properties of 3-(3-chloro-2-pyridinyl)prop-2-enal?
3-(3-chloro-2-pyridinyl)prop-2-enal has a molecular weight of 167.59 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-pyridinyl)prop-2-enal is sourced from PubChem (CID 169458667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).