8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine

C13H10ClNO — CID 165410094

IUPAC8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
SMILESClc1ccc2c(c1)CCc1ncccc1O2
InChIInChI=1S/C13H10ClNO/c14-10-4-6-12-9(8-10)3-5-11-13(16-12)2-1-7-15-11/h1-2,4,6-8H,3,5H2
InChIKeyFJSOHXINSREAGU-UHFFFAOYSA-N
MW231.68 g/mol
LogP3.63
Rot. Bonds

About 8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine

8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine (PubChem CID 165410094) has the molecular formula C13H10ClNO and a molecular weight of 231.68 g/mol. Its IUPAC name is 8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine.

Molecular Properties

Compound Name8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
PubChem CID165410094
Molecular FormulaC13H10ClNO
Molecular Weight231.68 g/mol
Exact Mass231.05
IUPAC Name8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
SMILESClc1ccc2c(c1)CCc1ncccc1O2
InChIInChI=1S/C13H10ClNO/c14-10-4-6-12-9(8-10)3-5-11-13(16-12)2-1-7-15-11/h1-2,4,6-8H,3,5H2
InChIKeyFJSOHXINSREAGU-UHFFFAOYSA-N
XLogP3.63
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
The IUPAC name of 8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine (CID 165410094) is 8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine.
What is the SMILES notation for 8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
The canonical SMILES for 8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine is Clc1ccc2c(c1)CCc1ncccc1O2.
What is the InChIKey of 8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
The InChIKey is FJSOHXINSREAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO/c14-10-4-6-12-9(8-10)3-5-11-13(16-12)2-1-7-15-11/h1-2,4,6-8H,3,5H2.
What are the key properties of 8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine has a molecular weight of 231.68 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine is sourced from PubChem (CID 165410094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).