2-cyano-2-(oxan-4-ylidene)acetic acid

C8H9NO3 — CID 21077949

IUPAC2-cyano-2-(oxan-4-ylidene)acetic acid
SMILESN#CC(C(=O)O)=C1CCOCC1
InChIInChI=1S/C8H9NO3/c9-5-7(8(10)11)6-1-3-12-4-2-6/h1-4H2,(H,10,11)
InChIKeyJNBSEZPJYARLTE-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.70
Rot. Bonds1

About 2-cyano-2-(oxan-4-ylidene)acetic acid

2-cyano-2-(oxan-4-ylidene)acetic acid (PubChem CID 21077949) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-cyano-2-(oxan-4-ylidene)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(oxan-4-ylidene)acetic acid
PubChem CID21077949
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-cyano-2-(oxan-4-ylidene)acetic acid
SMILESN#CC(C(=O)O)=C1CCOCC1
InChIInChI=1S/C8H9NO3/c9-5-7(8(10)11)6-1-3-12-4-2-6/h1-4H2,(H,10,11)
InChIKeyJNBSEZPJYARLTE-UHFFFAOYSA-N
XLogP0.70
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(oxan-4-ylidene)acetic acid?
The IUPAC name of 2-cyano-2-(oxan-4-ylidene)acetic acid (CID 21077949) is 2-cyano-2-(oxan-4-ylidene)acetic acid.
What is the SMILES notation for 2-cyano-2-(oxan-4-ylidene)acetic acid?
The canonical SMILES for 2-cyano-2-(oxan-4-ylidene)acetic acid is N#CC(C(=O)O)=C1CCOCC1.
What is the InChIKey of 2-cyano-2-(oxan-4-ylidene)acetic acid?
The InChIKey is JNBSEZPJYARLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c9-5-7(8(10)11)6-1-3-12-4-2-6/h1-4H2,(H,10,11).
What are the key properties of 2-cyano-2-(oxan-4-ylidene)acetic acid?
2-cyano-2-(oxan-4-ylidene)acetic acid has a molecular weight of 167.16 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(oxan-4-ylidene)acetic acid is sourced from PubChem (CID 21077949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).