1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one

C11H9ClN2O — CID 62879655

IUPAC1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one
SMILESO=c1ccn(Cc2cccnc2Cl)cc1
InChIInChI=1S/C11H9ClN2O/c12-11-9(2-1-5-13-11)8-14-6-3-10(15)4-7-14/h1-7H,8H2
InChIKeyAJFPQFRSUBWDEC-UHFFFAOYSA-N
MW220.66 g/mol
LogP1.95
Rot. Bonds2

About 1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one

1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one (PubChem CID 62879655) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one
PubChem CID62879655
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one
SMILESO=c1ccn(Cc2cccnc2Cl)cc1
InChIInChI=1S/C11H9ClN2O/c12-11-9(2-1-5-13-11)8-14-6-3-10(15)4-7-14/h1-7H,8H2
InChIKeyAJFPQFRSUBWDEC-UHFFFAOYSA-N
XLogP1.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 51.95
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 1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one (CID 62879655) is 1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one is O=c1ccn(Cc2cccnc2Cl)cc1.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one?
The InChIKey is AJFPQFRSUBWDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c12-11-9(2-1-5-13-11)8-14-6-3-10(15)4-7-14/h1-7H,8H2.
What are the key properties of 1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one?
1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one has a molecular weight of 220.66 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)methyl]pyridin-4-one is sourced from PubChem (CID 62879655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).