3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal

C10H11ClN2O — CID 173339796

IUPAC3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal
SMILESCN(C)C(=CC=O)c1ccc(Cl)nc1
InChIInChI=1S/C10H11ClN2O/c1-13(2)9(5-6-14)8-3-4-10(11)12-7-8/h3-7H,1-2H3
InChIKeyLEPAHKCWWNPUTQ-UHFFFAOYSA-N
MW210.66 g/mol
LogP1.84
Rot. Bonds3

About 3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal

3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal (PubChem CID 173339796) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal
PubChem CID173339796
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal
SMILESCN(C)C(=CC=O)c1ccc(Cl)nc1
InChIInChI=1S/C10H11ClN2O/c1-13(2)9(5-6-14)8-3-4-10(11)12-7-8/h3-7H,1-2H3
InChIKeyLEPAHKCWWNPUTQ-UHFFFAOYSA-N
XLogP1.84
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal (CID 173339796) is 3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal is CN(C)C(=CC=O)c1ccc(Cl)nc1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal?
The InChIKey is LEPAHKCWWNPUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-13(2)9(5-6-14)8-3-4-10(11)12-7-8/h3-7H,1-2H3.
What are the key properties of 3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal?
3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal has a molecular weight of 210.66 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-2-enal is sourced from PubChem (CID 173339796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).