7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine

C16H11NO2 — CID 139904286

IUPAC7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine
SMILESC#CCOc1cccc2c1C=Cc1cccnc1O2
InChIInChI=1S/C16H11NO2/c1-2-11-18-14-6-3-7-15-13(14)9-8-12-5-4-10-17-16(12)19-15/h1,3-10H,11H2
InChIKeyINNSRPIUMNGQNP-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.37
Rot. Bonds2

About 7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine

7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine (PubChem CID 139904286) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine.

Molecular Properties

Compound Name7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine
PubChem CID139904286
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine
SMILESC#CCOc1cccc2c1C=Cc1cccnc1O2
InChIInChI=1S/C16H11NO2/c1-2-11-18-14-6-3-7-15-13(14)9-8-12-5-4-10-17-16(12)19-15/h1,3-10H,11H2
InChIKeyINNSRPIUMNGQNP-UHFFFAOYSA-N
XLogP3.37
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine?
The IUPAC name of 7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine (CID 139904286) is 7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine.
What is the SMILES notation for 7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine?
The canonical SMILES for 7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine is C#CCOc1cccc2c1C=Cc1cccnc1O2.
What is the InChIKey of 7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine?
The InChIKey is INNSRPIUMNGQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2/c1-2-11-18-14-6-3-7-15-13(14)9-8-12-5-4-10-17-16(12)19-15/h1,3-10H,11H2.
What are the key properties of 7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine?
7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine has a molecular weight of 249.27 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-2-ynoxy-[1]benzoxepino[2,3-b]pyridine is sourced from PubChem (CID 139904286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).