2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one

C10H10Cl2N2O — CID 87272026

IUPAC2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one
SMILESCN(C)CC(=C=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2N2O/c1-14(2)5-8(6-15)7-3-9(11)10(12)13-4-7/h3-4H,5H2,1-2H3
InChIKeyRGMIFPQULFHEGU-UHFFFAOYSA-N
MW245.11 g/mol
LogP2.16
Rot. Bonds3

About 2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one

2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one (PubChem CID 87272026) has the molecular formula C10H10Cl2N2O and a molecular weight of 245.11 g/mol. Its IUPAC name is 2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one.

Molecular Properties

Compound Name2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one
PubChem CID87272026
Molecular FormulaC10H10Cl2N2O
Molecular Weight245.11 g/mol
Exact Mass244.02
IUPAC Name2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one
SMILESCN(C)CC(=C=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2N2O/c1-14(2)5-8(6-15)7-3-9(11)10(12)13-4-7/h3-4H,5H2,1-2H3
InChIKeyRGMIFPQULFHEGU-UHFFFAOYSA-N
XLogP2.16
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.11
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one?
The IUPAC name of 2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one (CID 87272026) is 2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one.
What is the SMILES notation for 2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one?
The canonical SMILES for 2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one is CN(C)CC(=C=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of 2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one?
The InChIKey is RGMIFPQULFHEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O/c1-14(2)5-8(6-15)7-3-9(11)10(12)13-4-7/h3-4H,5H2,1-2H3.
What are the key properties of 2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one?
2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one has a molecular weight of 245.11 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one is sourced from PubChem (CID 87272026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).