3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene

C16H16ClNO — CID 123806851

IUPAC3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene
SMILESClc1cccc(C#CC2=CC3(CCCCC3)ON2)c1
InChIInChI=1S/C16H16ClNO/c17-14-6-4-5-13(11-14)7-8-15-12-16(19-18-15)9-2-1-3-10-16/h4-6,11-12,18H,1-3,9-10H2
InChIKeyFIPCEYXGIVZJTN-UHFFFAOYSA-N
MW273.76 g/mol
LogP3.81
Rot. Bonds

About 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene

3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene (PubChem CID 123806851) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene
PubChem CID123806851
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene
SMILESClc1cccc(C#CC2=CC3(CCCCC3)ON2)c1
InChIInChI=1S/C16H16ClNO/c17-14-6-4-5-13(11-14)7-8-15-12-16(19-18-15)9-2-1-3-10-16/h4-6,11-12,18H,1-3,9-10H2
InChIKeyFIPCEYXGIVZJTN-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 123616874
3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide
CID 123485513
7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
CID 123708874
3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile
CID 123825540
3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
CID 57493822
3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 123214594
4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol
CID 59830226
3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene
CID 123218156
1-[(3-chlorophenyl)methyl]cycloheptan-1-ol
CID 60797404
3-methyl-1-oxa-2-azaspiro[4.4]non-3-ene
CID 123672305
1-chloro-3-[3-(4-fluorophenyl)prop-1-ynyl]benzene
CID 135037434
1-(3-azidoprop-1-ynyl)-3-chlorobenzene
CID 150387081

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene (CID 123806851) is 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene is Clc1cccc(C#CC2=CC3(CCCCC3)ON2)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The InChIKey is FIPCEYXGIVZJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO/c17-14-6-4-5-13(11-14)7-8-15-12-16(19-18-15)9-2-1-3-10-16/h4-6,11-12,18H,1-3,9-10H2.
What are the key properties of 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene has a molecular weight of 273.76 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 123806851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).