2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol

C7H14NO4- — CID 131985569

IUPAC2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol
SMILESC=CCN([O-])C(O)(O)COCC
InChIInChI=1S/C7H14NO4/c1-3-5-8(11)7(9,10)6-12-4-2/h3,9-10H,1,4-6H2,2H3/q-1
InChIKeyNWTJQLVFWCSULH-UHFFFAOYSA-N
MW176.19 g/mol
LogP-0.35
Rot. Bonds6

About 2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol

2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol (PubChem CID 131985569) has the molecular formula C7H14NO4- and a molecular weight of 176.19 g/mol. Its IUPAC name is 2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol.

Molecular Properties

Compound Name2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol
PubChem CID131985569
Molecular FormulaC7H14NO4-
Molecular Weight176.19 g/mol
Exact Mass176.09
IUPAC Name2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol
SMILESC=CCN([O-])C(O)(O)COCC
InChIInChI=1S/C7H14NO4/c1-3-5-8(11)7(9,10)6-12-4-2/h3,9-10H,1,4-6H2,2H3/q-1
InChIKeyNWTJQLVFWCSULH-UHFFFAOYSA-N
XLogP-0.35
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol?
The IUPAC name of 2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol (CID 131985569) is 2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol.
What is the SMILES notation for 2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol?
The canonical SMILES for 2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol is C=CCN([O-])C(O)(O)COCC.
What is the InChIKey of 2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol?
The InChIKey is NWTJQLVFWCSULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO4/c1-3-5-8(11)7(9,10)6-12-4-2/h3,9-10H,1,4-6H2,2H3/q-1.
What are the key properties of 2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol?
2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol has a molecular weight of 176.19 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[oxido(prop-2-enyl)amino]ethane-1,1-diol is sourced from PubChem (CID 131985569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).