1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile

C14H11Cl2N3O — CID 67130139

IUPAC1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
SMILESCc1cc(Cl)c(CCl)c(Cn2cccc(C#N)c2=O)n1
InChIInChI=1S/C14H11Cl2N3O/c1-9-5-12(16)11(6-15)13(18-9)8-19-4-2-3-10(7-17)14(19)20/h2-5H,6,8H2,1H3
InChIKeyZRBIUYNHRDWWOJ-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.86
Rot. Bonds3

About 1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile

1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 67130139) has the molecular formula C14H11Cl2N3O and a molecular weight of 308.17 g/mol. Its IUPAC name is 1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
PubChem CID67130139
Molecular FormulaC14H11Cl2N3O
Molecular Weight308.17 g/mol
Exact Mass307.03
IUPAC Name1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
SMILESCc1cc(Cl)c(CCl)c(Cn2cccc(C#N)c2=O)n1
InChIInChI=1S/C14H11Cl2N3O/c1-9-5-12(16)11(6-15)13(18-9)8-19-4-2-3-10(7-17)14(19)20/h2-5H,6,8H2,1H3
InChIKeyZRBIUYNHRDWWOJ-UHFFFAOYSA-N
XLogP2.86
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (CID 67130139) is 1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is Cc1cc(Cl)c(CCl)c(Cn2cccc(C#N)c2=O)n1.
What is the InChIKey of 1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is ZRBIUYNHRDWWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O/c1-9-5-12(16)11(6-15)13(18-9)8-19-4-2-3-10(7-17)14(19)20/h2-5H,6,8H2,1H3.
What are the key properties of 1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 308.17 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(chloromethyl)-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 67130139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).