(Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid

C16H20N4O6 — CID 139146603

IUPAC(Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
SMILESCC(C)c1nnc(/C=C\C(=O)O)o1.CC(C)c1nnc(/C=C\C(=O)O)o1
InChIInChI=1S/2C8H10N2O3/c2*1-5(2)8-10-9-6(13-8)3-4-7(11)12/h2*3-5H,1-2H3,(H,11,12)/b2*4-3-
InChIKeyQKQCKOLCASTALI-CHNJZELVSA-N
MW364.36 g/mol
LogP2.58
Rot. Bonds6

About (Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid

(Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid (PubChem CID 139146603) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is (Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
PubChem CID139146603
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name(Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
SMILESCC(C)c1nnc(/C=C\C(=O)O)o1.CC(C)c1nnc(/C=C\C(=O)O)o1
InChIInChI=1S/2C8H10N2O3/c2*1-5(2)8-10-9-6(13-8)3-4-7(11)12/h2*3-5H,1-2H3,(H,11,12)/b2*4-3-
InChIKeyQKQCKOLCASTALI-CHNJZELVSA-N
XLogP2.58
TPSA152.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid (CID 139146603) is (Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid is CC(C)c1nnc(/C=C\C(=O)O)o1.CC(C)c1nnc(/C=C\C(=O)O)o1.
What is the InChIKey of (Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The InChIKey is QKQCKOLCASTALI-CHNJZELVSA-N. The full InChI is InChI=1S/2C8H10N2O3/c2*1-5(2)8-10-9-6(13-8)3-4-7(11)12/h2*3-5H,1-2H3,(H,11,12)/b2*4-3-.
What are the key properties of (Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
(Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid has a molecular weight of 364.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 139146603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).