1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one

C10H10Cl2N2O — CID 86070527

IUPAC1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1cc(Cl)ncc1Cl
InChIInChI=1S/C10H10Cl2N2O/c1-14(2)4-3-9(15)7-5-10(12)13-6-8(7)11/h3-6H,1-2H3
InChIKeyNMBPQFZWZYIHDD-UHFFFAOYSA-N
MW245.11 g/mol
LogP2.65
Rot. Bonds3

About 1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one

1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 86070527) has the molecular formula C10H10Cl2N2O and a molecular weight of 245.11 g/mol. Its IUPAC name is 1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID86070527
Molecular FormulaC10H10Cl2N2O
Molecular Weight245.11 g/mol
Exact Mass244.02
IUPAC Name1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1cc(Cl)ncc1Cl
InChIInChI=1S/C10H10Cl2N2O/c1-14(2)4-3-9(15)7-5-10(12)13-6-8(7)11/h3-6H,1-2H3
InChIKeyNMBPQFZWZYIHDD-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one (CID 86070527) is 1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)C=CC(=O)c1cc(Cl)ncc1Cl.
What is the InChIKey of 1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is NMBPQFZWZYIHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O/c1-14(2)4-3-9(15)7-5-10(12)13-6-8(7)11/h3-6H,1-2H3.
What are the key properties of 1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 245.11 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloro-4-pyridinyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 86070527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).