methyl 4H-cyclohepta[b]pyridine-3-carboxylate

C12H11NO2 — CID 141366480

IUPACmethyl 4H-cyclohepta[b]pyridine-3-carboxylate
SMILESCOC(=O)C1=CN=C2C=CC=CC=C2C1
InChIInChI=1S/C12H11NO2/c1-15-12(14)10-7-9-5-3-2-4-6-11(9)13-8-10/h2-6,8H,7H2,1H3
InChIKeyBUATZOCSWJVIAO-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.94
Rot. Bonds1

About methyl 4H-cyclohepta[b]pyridine-3-carboxylate

methyl 4H-cyclohepta[b]pyridine-3-carboxylate (PubChem CID 141366480) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 4H-cyclohepta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4H-cyclohepta[b]pyridine-3-carboxylate
PubChem CID141366480
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namemethyl 4H-cyclohepta[b]pyridine-3-carboxylate
SMILESCOC(=O)C1=CN=C2C=CC=CC=C2C1
InChIInChI=1S/C12H11NO2/c1-15-12(14)10-7-9-5-3-2-4-6-11(9)13-8-10/h2-6,8H,7H2,1H3
InChIKeyBUATZOCSWJVIAO-UHFFFAOYSA-N
XLogP1.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Methyl pyrrolo[3,2-e]indole-1-carboxylate
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ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate
CID 141197324
tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate
CID 141202729
Methyl cyclohepta[f]indole-3-carboxylate
CID 141366427
4H-cyclohepta[b]pyridine-3-carboxylic acid
CID 141366439
ethane;methyl (Z,2E,5Z)-3-ethenylimino-2,5-di(ethylidene)oct-6-enoate
CID 141930228
4H-cyclohepta[g]quinoline-3-carboxylic acid
CID 143321379
methyl 9H-1,4-benzodiazepine-8-carboxylate
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methyl 9H-1-benzazepine-8-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4H-cyclohepta[b]pyridine-3-carboxylate?
The IUPAC name of methyl 4H-cyclohepta[b]pyridine-3-carboxylate (CID 141366480) is methyl 4H-cyclohepta[b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4H-cyclohepta[b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4H-cyclohepta[b]pyridine-3-carboxylate is COC(=O)C1=CN=C2C=CC=CC=C2C1.
What is the InChIKey of methyl 4H-cyclohepta[b]pyridine-3-carboxylate?
The InChIKey is BUATZOCSWJVIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-15-12(14)10-7-9-5-3-2-4-6-11(9)13-8-10/h2-6,8H,7H2,1H3.
What are the key properties of methyl 4H-cyclohepta[b]pyridine-3-carboxylate?
methyl 4H-cyclohepta[b]pyridine-3-carboxylate has a molecular weight of 201.22 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4H-cyclohepta[b]pyridine-3-carboxylate is sourced from PubChem (CID 141366480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).