2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one

C15H21NO — CID 129042888

IUPAC2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one
SMILESCCCCCC1CC(=O)C2C=CC=CC=C2N1
InChIInChI=1S/C15H21NO/c1-2-3-5-8-12-11-15(17)13-9-6-4-7-10-14(13)16-12/h4,6-7,9-10,12-13,16H,2-3,5,8,11H2,1H3
InChIKeyJWHWHLVVRSFDPO-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.12
Rot. Bonds4

About 2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one

2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one (PubChem CID 129042888) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one.

Molecular Properties

Compound Name2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one
PubChem CID129042888
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one
SMILESCCCCCC1CC(=O)C2C=CC=CC=C2N1
InChIInChI=1S/C15H21NO/c1-2-3-5-8-12-11-15(17)13-9-6-4-7-10-14(13)16-12/h4,6-7,9-10,12-13,16H,2-3,5,8,11H2,1H3
InChIKeyJWHWHLVVRSFDPO-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one?
The IUPAC name of 2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one (CID 129042888) is 2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one.
What is the SMILES notation for 2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one?
The canonical SMILES for 2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one is CCCCCC1CC(=O)C2C=CC=CC=C2N1.
What is the InChIKey of 2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one?
The InChIKey is JWHWHLVVRSFDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-3-5-8-12-11-15(17)13-9-6-4-7-10-14(13)16-12/h4,6-7,9-10,12-13,16H,2-3,5,8,11H2,1H3.
What are the key properties of 2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one?
2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one has a molecular weight of 231.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1,2,3,4a-tetrahydrocyclohepta[b]pyridin-4-one is sourced from PubChem (CID 129042888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).