1,2,3,4-tetrahydrooxepino[3,2-b]pyridine

C9H11NO — CID 126600707

IUPAC1,2,3,4-tetrahydrooxepino[3,2-b]pyridine
SMILESC1=COC2=C(C=C1)NCCC2
InChIInChI=1S/C9H11NO/c1-2-7-11-9-5-3-6-10-8(9)4-1/h1-2,4,7,10H,3,5-6H2
InChIKeyPIQVWOSYHJMVIT-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.68
Rot. Bonds

About 1,2,3,4-tetrahydrooxepino[3,2-b]pyridine

1,2,3,4-tetrahydrooxepino[3,2-b]pyridine (PubChem CID 126600707) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 1,2,3,4-tetrahydrooxepino[3,2-b]pyridine.

Molecular Properties

Compound Name1,2,3,4-tetrahydrooxepino[3,2-b]pyridine
PubChem CID126600707
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name1,2,3,4-tetrahydrooxepino[3,2-b]pyridine
SMILESC1=COC2=C(C=C1)NCCC2
InChIInChI=1S/C9H11NO/c1-2-7-11-9-5-3-6-10-8(9)4-1/h1-2,4,7,10H,3,5-6H2
InChIKeyPIQVWOSYHJMVIT-UHFFFAOYSA-N
XLogP1.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydrooxepino[3,2-b]pyridine?
The IUPAC name of 1,2,3,4-tetrahydrooxepino[3,2-b]pyridine (CID 126600707) is 1,2,3,4-tetrahydrooxepino[3,2-b]pyridine.
What is the SMILES notation for 1,2,3,4-tetrahydrooxepino[3,2-b]pyridine?
The canonical SMILES for 1,2,3,4-tetrahydrooxepino[3,2-b]pyridine is C1=COC2=C(C=C1)NCCC2.
What is the InChIKey of 1,2,3,4-tetrahydrooxepino[3,2-b]pyridine?
The InChIKey is PIQVWOSYHJMVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-7-11-9-5-3-6-10-8(9)4-1/h1-2,4,7,10H,3,5-6H2.
What are the key properties of 1,2,3,4-tetrahydrooxepino[3,2-b]pyridine?
1,2,3,4-tetrahydrooxepino[3,2-b]pyridine has a molecular weight of 149.19 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydrooxepino[3,2-b]pyridine is sourced from PubChem (CID 126600707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).