(2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol

C9H12N2O2 — CID 167046865

IUPAC(2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol
SMILESCC/C(=C\C=C(/C)O)c1ncon1
InChIInChI=1S/C9H12N2O2/c1-3-8(5-4-7(2)12)9-10-6-13-11-9/h4-6,12H,3H2,1-2H3/b7-4+,8-5+
InChIKeySYQNOVNSDOQQOY-NSLJXJERSA-N
MW180.21 g/mol
LogP2.32
Rot. Bonds3

About (2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol

(2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol (PubChem CID 167046865) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol.

Molecular Properties

Compound Name(2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol
PubChem CID167046865
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol
SMILESCC/C(=C\C=C(/C)O)c1ncon1
InChIInChI=1S/C9H12N2O2/c1-3-8(5-4-7(2)12)9-10-6-13-11-9/h4-6,12H,3H2,1-2H3/b7-4+,8-5+
InChIKeySYQNOVNSDOQQOY-NSLJXJERSA-N
XLogP2.32
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol?
The IUPAC name of (2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol (CID 167046865) is (2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol.
What is the SMILES notation for (2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol?
The canonical SMILES for (2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol is CC/C(=C\C=C(/C)O)c1ncon1.
What is the InChIKey of (2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol?
The InChIKey is SYQNOVNSDOQQOY-NSLJXJERSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-8(5-4-7(2)12)9-10-6-13-11-9/h4-6,12H,3H2,1-2H3/b7-4+,8-5+.
What are the key properties of (2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol?
(2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol has a molecular weight of 180.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol is sourced from PubChem (CID 167046865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).