2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol

C13H15N3O2 — CID 167046671

IUPAC2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESC=C(/C=c1/[nH]cc/c1=C/C)c1noc(CCO)n1
InChIInChI=1S/C13H15N3O2/c1-3-10-4-6-14-11(10)8-9(2)13-15-12(5-7-17)18-16-13/h3-4,6,8,14,17H,2,5,7H2,1H3/b10-3-,11-8+
InChIKeyHDSQVCPIMHNBDF-GSRSKSEFSA-N
MW245.28 g/mol
LogP0.23
Rot. Bonds4

About 2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol

2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 167046671) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID167046671
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESC=C(/C=c1/[nH]cc/c1=C/C)c1noc(CCO)n1
InChIInChI=1S/C13H15N3O2/c1-3-10-4-6-14-11(10)8-9(2)13-15-12(5-7-17)18-16-13/h3-4,6,8,14,17H,2,5,7H2,1H3/b10-3-,11-8+
InChIKeyHDSQVCPIMHNBDF-GSRSKSEFSA-N
XLogP0.23
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of 2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol (CID 167046671) is 2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for 2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for 2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol is C=C(/C=c1/[nH]cc/c1=C/C)c1noc(CCO)n1.
What is the InChIKey of 2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is HDSQVCPIMHNBDF-GSRSKSEFSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-10-4-6-14-11(10)8-9(2)13-15-12(5-7-17)18-16-13/h3-4,6,8,14,17H,2,5,7H2,1H3/b10-3-,11-8+.
What are the key properties of 2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol?
2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 245.28 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3E)-3-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 167046671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).