3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione

C17H16Cl2N2O2 — CID 1474694

IUPAC3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1ccc(Cl)nc1)(Cc1ccc(Cl)nc1)C(C)=O
InChIInChI=1S/C17H16Cl2N2O2/c1-11(22)17(12(2)23,7-13-3-5-15(18)20-9-13)8-14-4-6-16(19)21-10-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyOKSGHLHTZFNHCC-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.73
Rot. Bonds6

About 3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione

3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione (PubChem CID 1474694) has the molecular formula C17H16Cl2N2O2 and a molecular weight of 351.23 g/mol. Its IUPAC name is 3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione
PubChem CID1474694
Molecular FormulaC17H16Cl2N2O2
Molecular Weight351.23 g/mol
Exact Mass350.06
IUPAC Name3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1ccc(Cl)nc1)(Cc1ccc(Cl)nc1)C(C)=O
InChIInChI=1S/C17H16Cl2N2O2/c1-11(22)17(12(2)23,7-13-3-5-15(18)20-9-13)8-14-4-6-16(19)21-10-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyOKSGHLHTZFNHCC-UHFFFAOYSA-N
XLogP3.73
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione?
The IUPAC name of 3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione (CID 1474694) is 3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione is CC(=O)C(Cc1ccc(Cl)nc1)(Cc1ccc(Cl)nc1)C(C)=O.
What is the InChIKey of 3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione?
The InChIKey is OKSGHLHTZFNHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2/c1-11(22)17(12(2)23,7-13-3-5-15(18)20-9-13)8-14-4-6-16(19)21-10-14/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione?
3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione has a molecular weight of 351.23 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[(6-chloro-3-pyridinyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 1474694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).