ethane;methyl cyclohepta[b]pyridine-7-carboxylate

C14H15NO2 — CID 142929731

IUPACethane;methyl cyclohepta[b]pyridine-7-carboxylate
SMILESCC.COC(=O)C1=CC=c2ncccc2=C=C1
InChIInChI=1S/C12H9NO2.C2H6/c1-15-12(14)10-5-4-9-3-2-8-13-11(9)7-6-10;1-2/h2-3,5-8H,1H3;1-2H3
InChIKeyHRKANMRMXIHDKK-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.94
Rot. Bonds1

About ethane;methyl cyclohepta[b]pyridine-7-carboxylate

ethane;methyl cyclohepta[b]pyridine-7-carboxylate (PubChem CID 142929731) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethane;methyl cyclohepta[b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethane;methyl cyclohepta[b]pyridine-7-carboxylate
PubChem CID142929731
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Nameethane;methyl cyclohepta[b]pyridine-7-carboxylate
SMILESCC.COC(=O)C1=CC=c2ncccc2=C=C1
InChIInChI=1S/C12H9NO2.C2H6/c1-15-12(14)10-5-4-9-3-2-8-13-11(9)7-6-10;1-2/h2-3,5-8H,1H3;1-2H3
InChIKeyHRKANMRMXIHDKK-UHFFFAOYSA-N
XLogP0.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl cyclohepta[b]pyridine-7-carboxylate?
The IUPAC name of ethane;methyl cyclohepta[b]pyridine-7-carboxylate (CID 142929731) is ethane;methyl cyclohepta[b]pyridine-7-carboxylate.
What is the SMILES notation for ethane;methyl cyclohepta[b]pyridine-7-carboxylate?
The canonical SMILES for ethane;methyl cyclohepta[b]pyridine-7-carboxylate is CC.COC(=O)C1=CC=c2ncccc2=C=C1.
What is the InChIKey of ethane;methyl cyclohepta[b]pyridine-7-carboxylate?
The InChIKey is HRKANMRMXIHDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.C2H6/c1-15-12(14)10-5-4-9-3-2-8-13-11(9)7-6-10;1-2/h2-3,5-8H,1H3;1-2H3.
What are the key properties of ethane;methyl cyclohepta[b]pyridine-7-carboxylate?
ethane;methyl cyclohepta[b]pyridine-7-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl cyclohepta[b]pyridine-7-carboxylate is sourced from PubChem (CID 142929731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).