1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid

C14H13NO3 — CID 118947433

IUPAC1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC2=C(NC1)c1ccccc1OCC2
InChIInChI=1S/C14H13NO3/c16-14(17)10-7-9-5-6-18-12-4-2-1-3-11(12)13(9)15-8-10/h1-4,7,15H,5-6,8H2,(H,16,17)
InChIKeyOCSPGTSVOUCZCF-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.79
Rot. Bonds1

About 1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid

1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid (PubChem CID 118947433) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid
PubChem CID118947433
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC2=C(NC1)c1ccccc1OCC2
InChIInChI=1S/C14H13NO3/c16-14(17)10-7-9-5-6-18-12-4-2-1-3-11(12)13(9)15-8-10/h1-4,7,15H,5-6,8H2,(H,16,17)
InChIKeyOCSPGTSVOUCZCF-UHFFFAOYSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid (CID 118947433) is 1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid is O=C(O)C1=CC2=C(NC1)c1ccccc1OCC2.
What is the InChIKey of 1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid?
The InChIKey is OCSPGTSVOUCZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-14(17)10-7-9-5-6-18-12-4-2-1-3-11(12)13(9)15-8-10/h1-4,7,15H,5-6,8H2,(H,16,17).
What are the key properties of 1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid?
1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6-tetrahydro-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 118947433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).