3-(4-methyl-3-pyridinyl)cycloheptan-1-one

C13H17NO — CID 66271472

IUPAC3-(4-methyl-3-pyridinyl)cycloheptan-1-one
SMILESCc1ccncc1C1CCCCC(=O)C1
InChIInChI=1S/C13H17NO/c1-10-6-7-14-9-13(10)11-4-2-3-5-12(15)8-11/h6-7,9,11H,2-5,8H2,1H3
InChIKeyOHDZTXGYMYFKTG-UHFFFAOYSA-N
MW203.29 g/mol
LogP3.01
Rot. Bonds1

About 3-(4-methyl-3-pyridinyl)cycloheptan-1-one

3-(4-methyl-3-pyridinyl)cycloheptan-1-one (PubChem CID 66271472) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-(4-methyl-3-pyridinyl)cycloheptan-1-one.

Molecular Properties

Compound Name3-(4-methyl-3-pyridinyl)cycloheptan-1-one
PubChem CID66271472
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name3-(4-methyl-3-pyridinyl)cycloheptan-1-one
SMILESCc1ccncc1C1CCCCC(=O)C1
InChIInChI=1S/C13H17NO/c1-10-6-7-14-9-13(10)11-4-2-3-5-12(15)8-11/h6-7,9,11H,2-5,8H2,1H3
InChIKeyOHDZTXGYMYFKTG-UHFFFAOYSA-N
XLogP3.01
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-methyl-3-pyridinyl)cycloheptan-1-one 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 3-(4-methyl-3-pyridinyl)cycloheptan-1-one?
The IUPAC name of 3-(4-methyl-3-pyridinyl)cycloheptan-1-one (CID 66271472) is 3-(4-methyl-3-pyridinyl)cycloheptan-1-one.
What is the SMILES notation for 3-(4-methyl-3-pyridinyl)cycloheptan-1-one?
The canonical SMILES for 3-(4-methyl-3-pyridinyl)cycloheptan-1-one is Cc1ccncc1C1CCCCC(=O)C1.
What is the InChIKey of 3-(4-methyl-3-pyridinyl)cycloheptan-1-one?
The InChIKey is OHDZTXGYMYFKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-6-7-14-9-13(10)11-4-2-3-5-12(15)8-11/h6-7,9,11H,2-5,8H2,1H3.
What are the key properties of 3-(4-methyl-3-pyridinyl)cycloheptan-1-one?
3-(4-methyl-3-pyridinyl)cycloheptan-1-one has a molecular weight of 203.29 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-pyridinyl)cycloheptan-1-one is sourced from PubChem (CID 66271472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).