methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate

C14H17NO3 — CID 68923804

IUPACmethyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(C2CCCCCC2=O)c1
InChIInChI=1S/C14H17NO3/c1-18-14(17)11-7-10(8-15-9-11)12-5-3-2-4-6-13(12)16/h7-9,12H,2-6H2,1H3
InChIKeyCCJBSUITJWRJBG-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.48
Rot. Bonds2

About methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate

methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate (PubChem CID 68923804) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate
PubChem CID68923804
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(C2CCCCCC2=O)c1
InChIInChI=1S/C14H17NO3/c1-18-14(17)11-7-10(8-15-9-11)12-5-3-2-4-6-13(12)16/h7-9,12H,2-6H2,1H3
InChIKeyCCJBSUITJWRJBG-UHFFFAOYSA-N
XLogP2.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate (CID 68923804) is methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate is COC(=O)c1cncc(C2CCCCCC2=O)c1.
What is the InChIKey of methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate?
The InChIKey is CCJBSUITJWRJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-18-14(17)11-7-10(8-15-9-11)12-5-3-2-4-6-13(12)16/h7-9,12H,2-6H2,1H3.
What are the key properties of methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate?
methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate is sourced from PubChem (CID 68923804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).