3-carboxyprop-2-enoyl-methyl-oxoazanium

C5H6NO4+ — CID 123767378

IUPAC3-carboxyprop-2-enoyl-methyl-oxoazanium
SMILESC[N+](=O)C(=O)C=CC(=O)O
InChIInChI=1S/C5H5NO4/c1-6(10)4(7)2-3-5(8)9/h2-3H,1H3/p+1
InChIKeyHXJVCUCHWRNUEV-UHFFFAOYSA-O
MW144.11 g/mol
LogP-0.44
Rot. Bonds2

About 3-carboxyprop-2-enoyl-methyl-oxoazanium

3-carboxyprop-2-enoyl-methyl-oxoazanium (PubChem CID 123767378) has the molecular formula C5H6NO4+ and a molecular weight of 144.11 g/mol. Its IUPAC name is 3-carboxyprop-2-enoyl-methyl-oxoazanium.

Molecular Properties

Compound Name3-carboxyprop-2-enoyl-methyl-oxoazanium
PubChem CID123767378
Molecular FormulaC5H6NO4+
Molecular Weight144.11 g/mol
Exact Mass144.03
IUPAC Name3-carboxyprop-2-enoyl-methyl-oxoazanium
SMILESC[N+](=O)C(=O)C=CC(=O)O
InChIInChI=1S/C5H5NO4/c1-6(10)4(7)2-3-5(8)9/h2-3H,1H3/p+1
InChIKeyHXJVCUCHWRNUEV-UHFFFAOYSA-O
XLogP-0.44
TPSA74.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.11
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-carboxyprop-2-enoyl-methyl-oxoazanium 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 3-carboxyprop-2-enoyl-methyl-oxoazanium?
The IUPAC name of 3-carboxyprop-2-enoyl-methyl-oxoazanium (CID 123767378) is 3-carboxyprop-2-enoyl-methyl-oxoazanium.
What is the SMILES notation for 3-carboxyprop-2-enoyl-methyl-oxoazanium?
The canonical SMILES for 3-carboxyprop-2-enoyl-methyl-oxoazanium is C[N+](=O)C(=O)C=CC(=O)O.
What is the InChIKey of 3-carboxyprop-2-enoyl-methyl-oxoazanium?
The InChIKey is HXJVCUCHWRNUEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H5NO4/c1-6(10)4(7)2-3-5(8)9/h2-3H,1H3/p+1.
What are the key properties of 3-carboxyprop-2-enoyl-methyl-oxoazanium?
3-carboxyprop-2-enoyl-methyl-oxoazanium has a molecular weight of 144.11 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxyprop-2-enoyl-methyl-oxoazanium is sourced from PubChem (CID 123767378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).