6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile

C13H15ClN2O2 — CID 83814818

IUPAC6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C=O)c(Cl)n(CCC(C)C)c(=O)c1C#N
InChIInChI=1S/C13H15ClN2O2/c1-8(2)4-5-16-12(14)11(7-17)9(3)10(6-15)13(16)18/h7-8H,4-5H2,1-3H3
InChIKeyXQHZDVDPPIDEAC-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.54
Rot. Bonds4

About 6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile

6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile (PubChem CID 83814818) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
PubChem CID83814818
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C=O)c(Cl)n(CCC(C)C)c(=O)c1C#N
InChIInChI=1S/C13H15ClN2O2/c1-8(2)4-5-16-12(14)11(7-17)9(3)10(6-15)13(16)18/h7-8H,4-5H2,1-3H3
InChIKeyXQHZDVDPPIDEAC-UHFFFAOYSA-N
XLogP2.54
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile (CID 83814818) is 6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile is Cc1c(C=O)c(Cl)n(CCC(C)C)c(=O)c1C#N.
What is the InChIKey of 6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is XQHZDVDPPIDEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-8(2)4-5-16-12(14)11(7-17)9(3)10(6-15)13(16)18/h7-8H,4-5H2,1-3H3.
What are the key properties of 6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 266.73 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 83814818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).