ethyl 1H-cyclohepta[b]pyridine-9-carboxylate

C13H13NO2 — CID 141202817

IUPACethyl 1H-cyclohepta[b]pyridine-9-carboxylate
SMILESCCOC(=O)C1=C2NC=CC=C2C=CC=C1
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)11-8-4-3-6-10-7-5-9-14-12(10)11/h3-9,14H,2H2,1H3
InChIKeyFTQZCMQLOFKALN-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.97
Rot. Bonds2

About ethyl 1H-cyclohepta[b]pyridine-9-carboxylate

ethyl 1H-cyclohepta[b]pyridine-9-carboxylate (PubChem CID 141202817) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 1H-cyclohepta[b]pyridine-9-carboxylate.

Molecular Properties

Compound Nameethyl 1H-cyclohepta[b]pyridine-9-carboxylate
PubChem CID141202817
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl 1H-cyclohepta[b]pyridine-9-carboxylate
SMILESCCOC(=O)C1=C2NC=CC=C2C=CC=C1
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)11-8-4-3-6-10-7-5-9-14-12(10)11/h3-9,14H,2H2,1H3
InChIKeyFTQZCMQLOFKALN-UHFFFAOYSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1H-cyclohepta[b]pyridine-9-carboxylate?
The IUPAC name of ethyl 1H-cyclohepta[b]pyridine-9-carboxylate (CID 141202817) is ethyl 1H-cyclohepta[b]pyridine-9-carboxylate.
What is the SMILES notation for ethyl 1H-cyclohepta[b]pyridine-9-carboxylate?
The canonical SMILES for ethyl 1H-cyclohepta[b]pyridine-9-carboxylate is CCOC(=O)C1=C2NC=CC=C2C=CC=C1.
What is the InChIKey of ethyl 1H-cyclohepta[b]pyridine-9-carboxylate?
The InChIKey is FTQZCMQLOFKALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-16-13(15)11-8-4-3-6-10-7-5-9-14-12(10)11/h3-9,14H,2H2,1H3.
What are the key properties of ethyl 1H-cyclohepta[b]pyridine-9-carboxylate?
ethyl 1H-cyclohepta[b]pyridine-9-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-cyclohepta[b]pyridine-9-carboxylate is sourced from PubChem (CID 141202817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).