3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile

C19H18N2O3 — CID 123825540

IUPAC3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile
SMILESN#Cc1cccc(C#CC2=CC3(CCC4(CC3)OCCO4)ON2)c1
InChIInChI=1S/C19H18N2O3/c20-14-16-3-1-2-15(12-16)4-5-17-13-18(24-21-17)6-8-19(9-7-18)22-10-11-23-19/h1-3,12-13,21H,6-11H2
InChIKeyUXNXSIHRVUQQJS-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.38
Rot. Bonds

About 3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile

3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile (PubChem CID 123825540) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile
PubChem CID123825540
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile
SMILESN#Cc1cccc(C#CC2=CC3(CCC4(CC3)OCCO4)ON2)c1
InChIInChI=1S/C19H18N2O3/c20-14-16-3-1-2-15(12-16)4-5-17-13-18(24-21-17)6-8-19(9-7-18)22-10-11-23-19/h1-3,12-13,21H,6-11H2
InChIKeyUXNXSIHRVUQQJS-UHFFFAOYSA-N
XLogP2.38
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloro-5-fluorophenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-ene
CID 123284947
3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene
CID 123806851
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-(2-phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene
CID 123630922
3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 123616874
3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene
CID 123218156
3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane
CID 142251345
2-[2-(3-methoxyphenyl)ethynyl]-4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-2-ene
CID 56643815
3-[2-(3-chlorophenyl)ethynyl]-N-methoxy-N-methyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxamide
CID 123485513
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248
3-(2-trimethylsilylethynyl)benzonitrile
CID 22570318
3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 123214594

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile (CID 123825540) is 3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile is N#Cc1cccc(C#CC2=CC3(CCC4(CC3)OCCO4)ON2)c1.
What is the InChIKey of 3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile?
The InChIKey is UXNXSIHRVUQQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c20-14-16-3-1-2-15(12-16)4-5-17-13-18(24-21-17)6-8-19(9-7-18)22-10-11-23-19/h1-3,12-13,21H,6-11H2.
What are the key properties of 3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile?
3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile has a molecular weight of 322.36 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,9,12-trioxa-3-azadispiro[4.2.48.25]tetradec-1-en-2-yl)ethynyl]benzonitrile is sourced from PubChem (CID 123825540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).