2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one

C10H11ClN2O — CID 87271717

IUPAC2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one
SMILESCN(C)CC(=C=O)c1cncc(Cl)c1
InChIInChI=1S/C10H11ClN2O/c1-13(2)6-9(7-14)8-3-10(11)5-12-4-8/h3-5H,6H2,1-2H3
InChIKeyGDSLKMPDRGGXRW-UHFFFAOYSA-N
MW210.66 g/mol
LogP1.51
Rot. Bonds3

About 2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one

2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one (PubChem CID 87271717) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one.

Molecular Properties

Compound Name2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one
PubChem CID87271717
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one
SMILESCN(C)CC(=C=O)c1cncc(Cl)c1
InChIInChI=1S/C10H11ClN2O/c1-13(2)6-9(7-14)8-3-10(11)5-12-4-8/h3-5H,6H2,1-2H3
InChIKeyGDSLKMPDRGGXRW-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one?
The IUPAC name of 2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one (CID 87271717) is 2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one.
What is the SMILES notation for 2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one?
The canonical SMILES for 2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one is CN(C)CC(=C=O)c1cncc(Cl)c1.
What is the InChIKey of 2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one?
The InChIKey is GDSLKMPDRGGXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-13(2)6-9(7-14)8-3-10(11)5-12-4-8/h3-5H,6H2,1-2H3.
What are the key properties of 2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one?
2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one has a molecular weight of 210.66 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one is sourced from PubChem (CID 87271717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).