1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile

C12H13ClN2O2 — CID 83814815

IUPAC1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCn1c(Cl)c(C=O)c(C)c(C#N)c1=O
InChIInChI=1S/C12H13ClN2O2/c1-3-4-5-15-11(13)10(7-16)8(2)9(6-14)12(15)17/h7H,3-5H2,1-2H3
InChIKeyUHBNFZXGCAWBQE-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.29
Rot. Bonds4

About 1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile

1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 83814815) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID83814815
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCn1c(Cl)c(C=O)c(C)c(C#N)c1=O
InChIInChI=1S/C12H13ClN2O2/c1-3-4-5-15-11(13)10(7-16)8(2)9(6-14)12(15)17/h7H,3-5H2,1-2H3
InChIKeyUHBNFZXGCAWBQE-UHFFFAOYSA-N
XLogP2.29
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.29
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 1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 83814815) is 1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(Cl)c(C=O)c(C)c(C#N)c1=O.
What is the InChIKey of 1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is UHBNFZXGCAWBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-4-5-15-11(13)10(7-16)8(2)9(6-14)12(15)17/h7H,3-5H2,1-2H3.
What are the key properties of 1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile?
1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 252.70 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-chloro-5-formyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 83814815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).