3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene

C14H13ClN2O — CID 123229974

IUPAC3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene
SMILESClc1cccc(C#CC2=CC3(CCNC3)ON2)c1
InChIInChI=1S/C14H13ClN2O/c15-12-3-1-2-11(8-12)4-5-13-9-14(18-17-13)6-7-16-10-14/h1-3,8-9,16-17H,6-7,10H2
InChIKeyLQCWVWIFLYXPGU-UHFFFAOYSA-N
MW260.72 g/mol
LogP1.84
Rot. Bonds

About 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene

3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene (PubChem CID 123229974) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene
PubChem CID123229974
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene
SMILESClc1cccc(C#CC2=CC3(CCNC3)ON2)c1
InChIInChI=1S/C14H13ClN2O/c15-12-3-1-2-11(8-12)4-5-13-9-14(18-17-13)6-7-16-10-14/h1-3,8-9,16-17H,6-7,10H2
InChIKeyLQCWVWIFLYXPGU-UHFFFAOYSA-N
XLogP1.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 51.84
H-Bond Donors ≤ 52
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 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene?
The IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene (CID 123229974) is 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene is Clc1cccc(C#CC2=CC3(CCNC3)ON2)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene?
The InChIKey is LQCWVWIFLYXPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c15-12-3-1-2-11(8-12)4-5-13-9-14(18-17-13)6-7-16-10-14/h1-3,8-9,16-17H,6-7,10H2.
What are the key properties of 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene?
3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene has a molecular weight of 260.72 g/mol, XLogP of 1.84, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene is sourced from PubChem (CID 123229974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).