2-(1,3-oxazinan-2-ylidene)acetic acid

C6H9NO3 — CID 67780353

IUPAC2-(1,3-oxazinan-2-ylidene)acetic acid
SMILESO=C(O)C=C1NCCCO1
InChIInChI=1S/C6H9NO3/c8-6(9)4-5-7-2-1-3-10-5/h4,7H,1-3H2,(H,8,9)
InChIKeyJVXYCBWKSFJOIY-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.08
Rot. Bonds1

About 2-(1,3-oxazinan-2-ylidene)acetic acid

2-(1,3-oxazinan-2-ylidene)acetic acid (PubChem CID 67780353) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 2-(1,3-oxazinan-2-ylidene)acetic acid.

Molecular Properties

Compound Name2-(1,3-oxazinan-2-ylidene)acetic acid
PubChem CID67780353
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name2-(1,3-oxazinan-2-ylidene)acetic acid
SMILESO=C(O)C=C1NCCCO1
InChIInChI=1S/C6H9NO3/c8-6(9)4-5-7-2-1-3-10-5/h4,7H,1-3H2,(H,8,9)
InChIKeyJVXYCBWKSFJOIY-UHFFFAOYSA-N
XLogP-0.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(1,3-oxazinan-2-ylidene)acetic acid?
The IUPAC name of 2-(1,3-oxazinan-2-ylidene)acetic acid (CID 67780353) is 2-(1,3-oxazinan-2-ylidene)acetic acid.
What is the SMILES notation for 2-(1,3-oxazinan-2-ylidene)acetic acid?
The canonical SMILES for 2-(1,3-oxazinan-2-ylidene)acetic acid is O=C(O)C=C1NCCCO1.
What is the InChIKey of 2-(1,3-oxazinan-2-ylidene)acetic acid?
The InChIKey is JVXYCBWKSFJOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c8-6(9)4-5-7-2-1-3-10-5/h4,7H,1-3H2,(H,8,9).
What are the key properties of 2-(1,3-oxazinan-2-ylidene)acetic acid?
2-(1,3-oxazinan-2-ylidene)acetic acid has a molecular weight of 143.14 g/mol, XLogP of -0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-oxazinan-2-ylidene)acetic acid is sourced from PubChem (CID 67780353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).