methyl cyclohepta[b]pyridine-7-carboxylate

C12H9NO2 — CID 142929732

IUPACmethyl cyclohepta[b]pyridine-7-carboxylate
SMILESCOC(=O)C1=CC=c2ncccc2=C=C1
InChIInChI=1S/C12H9NO2/c1-15-12(14)10-5-4-9-3-2-8-13-11(9)7-6-10/h2-3,5-8H,1H3
InChIKeyOJTMWNUEOHOJEH-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.09
Rot. Bonds1

About methyl cyclohepta[b]pyridine-7-carboxylate

methyl cyclohepta[b]pyridine-7-carboxylate (PubChem CID 142929732) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl cyclohepta[b]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl cyclohepta[b]pyridine-7-carboxylate
PubChem CID142929732
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Namemethyl cyclohepta[b]pyridine-7-carboxylate
SMILESCOC(=O)C1=CC=c2ncccc2=C=C1
InChIInChI=1S/C12H9NO2/c1-15-12(14)10-5-4-9-3-2-8-13-11(9)7-6-10/h2-3,5-8H,1H3
InChIKeyOJTMWNUEOHOJEH-UHFFFAOYSA-N
XLogP-0.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl cyclohepta[b]pyridine-7-carboxylate?
The IUPAC name of methyl cyclohepta[b]pyridine-7-carboxylate (CID 142929732) is methyl cyclohepta[b]pyridine-7-carboxylate.
What is the SMILES notation for methyl cyclohepta[b]pyridine-7-carboxylate?
The canonical SMILES for methyl cyclohepta[b]pyridine-7-carboxylate is COC(=O)C1=CC=c2ncccc2=C=C1.
What is the InChIKey of methyl cyclohepta[b]pyridine-7-carboxylate?
The InChIKey is OJTMWNUEOHOJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c1-15-12(14)10-5-4-9-3-2-8-13-11(9)7-6-10/h2-3,5-8H,1H3.
What are the key properties of methyl cyclohepta[b]pyridine-7-carboxylate?
methyl cyclohepta[b]pyridine-7-carboxylate has a molecular weight of 199.21 g/mol, XLogP of -0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl cyclohepta[b]pyridine-7-carboxylate is sourced from PubChem (CID 142929732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).