2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid

C11H12N2O3 — CID 173174602

IUPAC2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid
SMILESC=CC(C=C1OCCN1C)=C(C#N)C(=O)O
InChIInChI=1S/C11H12N2O3/c1-3-8(9(7-12)11(14)15)6-10-13(2)4-5-16-10/h3,6H,1,4-5H2,2H3,(H,14,15)
InChIKeyAMYQHVFCOYZVSH-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.88
Rot. Bonds3

About 2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid

2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid (PubChem CID 173174602) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid
PubChem CID173174602
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid
SMILESC=CC(C=C1OCCN1C)=C(C#N)C(=O)O
InChIInChI=1S/C11H12N2O3/c1-3-8(9(7-12)11(14)15)6-10-13(2)4-5-16-10/h3,6H,1,4-5H2,2H3,(H,14,15)
InChIKeyAMYQHVFCOYZVSH-UHFFFAOYSA-N
XLogP0.88
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid?
The IUPAC name of 2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid (CID 173174602) is 2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid.
What is the SMILES notation for 2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid?
The canonical SMILES for 2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid is C=CC(C=C1OCCN1C)=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid?
The InChIKey is AMYQHVFCOYZVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-3-8(9(7-12)11(14)15)6-10-13(2)4-5-16-10/h3,6H,1,4-5H2,2H3,(H,14,15).
What are the key properties of 2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid?
2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[(3-methyl-1,3-oxazolidin-2-ylidene)methyl]penta-2,4-dienoic acid is sourced from PubChem (CID 173174602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).