2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one

C14H15NO2 — CID 88587068

IUPAC2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one
SMILESC#CCOc1cc(C)nc2c1CCCCC2=O
InChIInChI=1S/C14H15NO2/c1-3-8-17-13-9-10(2)15-14-11(13)6-4-5-7-12(14)16/h1,9H,4-8H2,2H3
InChIKeySQHPKTITJNPIFG-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.31
Rot. Bonds2

About 2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one

2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one (PubChem CID 88587068) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one.

Molecular Properties

Compound Name2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one
PubChem CID88587068
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one
SMILESC#CCOc1cc(C)nc2c1CCCCC2=O
InChIInChI=1S/C14H15NO2/c1-3-8-17-13-9-10(2)15-14-11(13)6-4-5-7-12(14)16/h1,9H,4-8H2,2H3
InChIKeySQHPKTITJNPIFG-UHFFFAOYSA-N
XLogP2.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one?
The IUPAC name of 2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one (CID 88587068) is 2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one.
What is the SMILES notation for 2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one?
The canonical SMILES for 2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one is C#CCOc1cc(C)nc2c1CCCCC2=O.
What is the InChIKey of 2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one?
The InChIKey is SQHPKTITJNPIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-8-17-13-9-10(2)15-14-11(13)6-4-5-7-12(14)16/h1,9H,4-8H2,2H3.
What are the key properties of 2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one?
2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one has a molecular weight of 229.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-prop-2-ynoxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one is sourced from PubChem (CID 88587068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).