3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol

C14H14N2O2 — CID 57493842

IUPAC3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol
SMILESOc1cccc(C#CC2=NOC3(CCNC3)C2)c1
InChIInChI=1S/C14H14N2O2/c17-13-3-1-2-11(8-13)4-5-12-9-14(18-16-12)6-7-15-10-14/h1-3,8,15,17H,6-7,9-10H2
InChIKeyCFROVJVPELJWFC-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.25
Rot. Bonds

About 3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol

3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol (PubChem CID 57493842) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol.

Molecular Properties

Compound Name3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol
PubChem CID57493842
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol
SMILESOc1cccc(C#CC2=NOC3(CCNC3)C2)c1
InChIInChI=1S/C14H14N2O2/c17-13-3-1-2-11(8-13)4-5-12-9-14(18-16-12)6-7-15-10-14/h1-3,8,15,17H,6-7,9-10H2
InChIKeyCFROVJVPELJWFC-UHFFFAOYSA-N
XLogP1.25
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol?
The IUPAC name of 3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol (CID 57493842) is 3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol.
What is the SMILES notation for 3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol?
The canonical SMILES for 3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol is Oc1cccc(C#CC2=NOC3(CCNC3)C2)c1.
What is the InChIKey of 3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol?
The InChIKey is CFROVJVPELJWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c17-13-3-1-2-11(8-13)4-5-12-9-14(18-16-12)6-7-15-10-14/h1-3,8,15,17H,6-7,9-10H2.
What are the key properties of 3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol?
3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol has a molecular weight of 242.28 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl)ethynyl]phenol is sourced from PubChem (CID 57493842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).