4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one

C15H14Cl2N2O — CID 1474695

IUPAC4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one
SMILESCC(=O)C(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1
InChIInChI=1S/C15H14Cl2N2O/c1-10(20)13(6-11-2-4-14(16)18-8-11)7-12-3-5-15(17)19-9-12/h2-5,8-9,13H,6-7H2,1H3
InChIKeyIMRMUIUAXWXUNZ-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.77
Rot. Bonds5

About 4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one

4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one (PubChem CID 1474695) has the molecular formula C15H14Cl2N2O and a molecular weight of 309.20 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one
PubChem CID1474695
Molecular FormulaC15H14Cl2N2O
Molecular Weight309.20 g/mol
Exact Mass308.05
IUPAC Name4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one
SMILESCC(=O)C(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1
InChIInChI=1S/C15H14Cl2N2O/c1-10(20)13(6-11-2-4-14(16)18-8-11)7-12-3-5-15(17)19-9-12/h2-5,8-9,13H,6-7H2,1H3
InChIKeyIMRMUIUAXWXUNZ-UHFFFAOYSA-N
XLogP3.77
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one (CID 1474695) is 4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one is CC(=O)C(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one?
The InChIKey is IMRMUIUAXWXUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O/c1-10(20)13(6-11-2-4-14(16)18-8-11)7-12-3-5-15(17)19-9-12/h2-5,8-9,13H,6-7H2,1H3.
What are the key properties of 4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one?
4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one has a molecular weight of 309.20 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]butan-2-one is sourced from PubChem (CID 1474695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).