ethyl(oxido)azanium;2-methylprop-2-enoic acid

C6H13NO3 — CID 87092789

IUPACethyl(oxido)azanium;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC[NH2+][O-]
InChIInChI=1S/C4H6O2.C2H7NO/c1-3(2)4(5)6;1-2-3-4/h1H2,2H3,(H,5,6);2-3H2,1H3
InChIKeyODOJGQVXHIPDLF-UHFFFAOYSA-N
MW147.17 g/mol
LogP-0.29
Rot. Bonds2

About ethyl(oxido)azanium;2-methylprop-2-enoic acid

ethyl(oxido)azanium;2-methylprop-2-enoic acid (PubChem CID 87092789) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is ethyl(oxido)azanium;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nameethyl(oxido)azanium;2-methylprop-2-enoic acid
PubChem CID87092789
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Nameethyl(oxido)azanium;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC[NH2+][O-]
InChIInChI=1S/C4H6O2.C2H7NO/c1-3(2)4(5)6;1-2-3-4/h1H2,2H3,(H,5,6);2-3H2,1H3
InChIKeyODOJGQVXHIPDLF-UHFFFAOYSA-N
XLogP-0.29
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl(oxido)azanium;2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl(oxido)azanium;2-methylprop-2-enoic acid?
The IUPAC name of ethyl(oxido)azanium;2-methylprop-2-enoic acid (CID 87092789) is ethyl(oxido)azanium;2-methylprop-2-enoic acid.
What is the SMILES notation for ethyl(oxido)azanium;2-methylprop-2-enoic acid?
The canonical SMILES for ethyl(oxido)azanium;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC[NH2+][O-].
What is the InChIKey of ethyl(oxido)azanium;2-methylprop-2-enoic acid?
The InChIKey is ODOJGQVXHIPDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H7NO/c1-3(2)4(5)6;1-2-3-4/h1H2,2H3,(H,5,6);2-3H2,1H3.
What are the key properties of ethyl(oxido)azanium;2-methylprop-2-enoic acid?
ethyl(oxido)azanium;2-methylprop-2-enoic acid has a molecular weight of 147.17 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(oxido)azanium;2-methylprop-2-enoic acid is sourced from PubChem (CID 87092789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).