1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid

C11H13NO3 — CID 96616855

IUPAC1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid
SMILESCc1ncc(C(=O)O)c2c1CCOCC2
InChIInChI=1S/C11H13NO3/c1-7-8-2-4-15-5-3-9(8)10(6-12-7)11(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyHKPLOGBTTBYFFA-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.20
Rot. Bonds1

About 1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid

1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid (PubChem CID 96616855) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid
PubChem CID96616855
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid
SMILESCc1ncc(C(=O)O)c2c1CCOCC2
InChIInChI=1S/C11H13NO3/c1-7-8-2-4-15-5-3-9(8)10(6-12-7)11(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyHKPLOGBTTBYFFA-UHFFFAOYSA-N
XLogP1.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid?
The IUPAC name of 1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid (CID 96616855) is 1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid?
The canonical SMILES for 1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid is Cc1ncc(C(=O)O)c2c1CCOCC2.
What is the InChIKey of 1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid?
The InChIKey is HKPLOGBTTBYFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7-8-2-4-15-5-3-9(8)10(6-12-7)11(13)14/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid?
1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5,6,8,9-tetrahydrooxepino[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 96616855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).