2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate

C8H14NO4P — CID 138753426

IUPAC2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate
SMILESC=CC(=O)[O-].C[N+](C)(C#P=O)CCO
InChIInChI=1S/C5H11NO2P.C3H4O2/c1-6(2,3-4-7)5-9-8;1-2-3(4)5/h7H,3-4H2,1-2H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyCBTQXKYBMPNKEE-UHFFFAOYSA-M
MW219.18 g/mol
LogP-0.81
Rot. Bonds3

About 2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate

2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate (PubChem CID 138753426) has the molecular formula C8H14NO4P and a molecular weight of 219.18 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate
PubChem CID138753426
Molecular FormulaC8H14NO4P
Molecular Weight219.18 g/mol
Exact Mass219.07
IUPAC Name2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate
SMILESC=CC(=O)[O-].C[N+](C)(C#P=O)CCO
InChIInChI=1S/C5H11NO2P.C3H4O2/c1-6(2,3-4-7)5-9-8;1-2-3(4)5/h7H,3-4H2,1-2H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyCBTQXKYBMPNKEE-UHFFFAOYSA-M
XLogP-0.81
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate?
The IUPAC name of 2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate (CID 138753426) is 2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate is C=CC(=O)[O-].C[N+](C)(C#P=O)CCO.
What is the InChIKey of 2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate?
The InChIKey is CBTQXKYBMPNKEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO2P.C3H4O2/c1-6(2,3-4-7)5-9-8;1-2-3(4)5/h7H,3-4H2,1-2H3;2H,1H2,(H,4,5)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate?
2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate has a molecular weight of 219.18 g/mol, XLogP of -0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[(oxo-λ5-phosphanylidyne)methyl]azanium;prop-2-enoate is sourced from PubChem (CID 138753426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).