4-oxo-3-phosphanyloxypyran-2-carbaldehyde

C6H5O4P — CID 130421044

IUPAC4-oxo-3-phosphanyloxypyran-2-carbaldehyde
SMILESO=Cc1occc(=O)c1OP
InChIInChI=1S/C6H5O4P/c7-3-5-6(10-11)4(8)1-2-9-5/h1-3H,11H2
InChIKeyNMOHYMJFAUHMKE-UHFFFAOYSA-N
MW172.08 g/mol
LogP0.62
Rot. Bonds2

About 4-oxo-3-phosphanyloxypyran-2-carbaldehyde

4-oxo-3-phosphanyloxypyran-2-carbaldehyde (PubChem CID 130421044) has the molecular formula C6H5O4P and a molecular weight of 172.08 g/mol. Its IUPAC name is 4-oxo-3-phosphanyloxypyran-2-carbaldehyde.

Molecular Properties

Compound Name4-oxo-3-phosphanyloxypyran-2-carbaldehyde
PubChem CID130421044
Molecular FormulaC6H5O4P
Molecular Weight172.08 g/mol
Exact Mass171.99
IUPAC Name4-oxo-3-phosphanyloxypyran-2-carbaldehyde
SMILESO=Cc1occc(=O)c1OP
InChIInChI=1S/C6H5O4P/c7-3-5-6(10-11)4(8)1-2-9-5/h1-3H,11H2
InChIKeyNMOHYMJFAUHMKE-UHFFFAOYSA-N
XLogP0.62
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.08
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phosphanyloxypyran-2-carbaldehyde?
The IUPAC name of 4-oxo-3-phosphanyloxypyran-2-carbaldehyde (CID 130421044) is 4-oxo-3-phosphanyloxypyran-2-carbaldehyde.
What is the SMILES notation for 4-oxo-3-phosphanyloxypyran-2-carbaldehyde?
The canonical SMILES for 4-oxo-3-phosphanyloxypyran-2-carbaldehyde is O=Cc1occc(=O)c1OP.
What is the InChIKey of 4-oxo-3-phosphanyloxypyran-2-carbaldehyde?
The InChIKey is NMOHYMJFAUHMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5O4P/c7-3-5-6(10-11)4(8)1-2-9-5/h1-3H,11H2.
What are the key properties of 4-oxo-3-phosphanyloxypyran-2-carbaldehyde?
4-oxo-3-phosphanyloxypyran-2-carbaldehyde has a molecular weight of 172.08 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phosphanyloxypyran-2-carbaldehyde is sourced from PubChem (CID 130421044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).