2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one

C11H15NO — CID 20721313

IUPAC2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one
SMILESCC1=NC2=C(CCCCC2)C(=O)C1
InChIInChI=1S/C11H15NO/c1-8-7-11(13)9-5-3-2-4-6-10(9)12-8/h2-7H2,1H3
InChIKeyOCJCYCPGMJNCTD-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.64
Rot. Bonds

About 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one

2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one (PubChem CID 20721313) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one.

Molecular Properties

Compound Name2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one
PubChem CID20721313
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one
SMILESCC1=NC2=C(CCCCC2)C(=O)C1
InChIInChI=1S/C11H15NO/c1-8-7-11(13)9-5-3-2-4-6-10(9)12-8/h2-7H2,1H3
InChIKeyOCJCYCPGMJNCTD-UHFFFAOYSA-N
XLogP2.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one?
The IUPAC name of 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one (CID 20721313) is 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one.
What is the SMILES notation for 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one?
The canonical SMILES for 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one is CC1=NC2=C(CCCCC2)C(=O)C1.
What is the InChIKey of 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one?
The InChIKey is OCJCYCPGMJNCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-8-7-11(13)9-5-3-2-4-6-10(9)12-8/h2-7H2,1H3.
What are the key properties of 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one?
2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one has a molecular weight of 177.25 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-4-one is sourced from PubChem (CID 20721313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).