CID 172708986

C6H13NNaO — CID 172708986

IUPAC—
SMILESC=CC(N)=O.CCC.[Na]
InChIInChI=1S/C3H5NO.C3H8.Na/c1-2-3(4)5;1-3-2;/h2H,1H2,(H2,4,5);3H2,1-2H3;
InChIKeyDZHKZLJZWFAIFP-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.69
Rot. Bonds1

About CID 172708986

CID 172708986 (PubChem CID 172708986) has the molecular formula C6H13NNaO and a molecular weight of 138.17 g/mol.

Molecular Properties

Compound NameCID 172708986
PubChem CID172708986
Molecular FormulaC6H13NNaO
Molecular Weight138.17 g/mol
Exact Mass138.09
IUPAC Name—
SMILESC=CC(N)=O.CCC.[Na]
InChIInChI=1S/C3H5NO.C3H8.Na/c1-2-3(4)5;1-3-2;/h2H,1H2,(H2,4,5);3H2,1-2H3;
InChIKeyDZHKZLJZWFAIFP-UHFFFAOYSA-N
XLogP0.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 172708986 with MolForge

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

Launch Full Analysis

Related Compounds

pentane;prop-2-enamide
CID 139391622
prop-2-enamide;tetraethylazanium
CID 160757497
methanamine;prop-2-enamide;hydrate
CID 174696935
acetamide;prop-2-enamide
CID 158566181
prop-2-enamide iodide
CID 19796963
CID 118976628
CID 118976628
prop-2-enamide;ruthenium
CID 90254548
diethyl(dimethyl)azanium;prop-2-enamide
CID 19752026
butane;phosphoric acid;prop-2-enamide
CID 159316874
ethane-1,2-diamine;bis(prop-2-enamide)
CID 23336954
CID 175387410
CID 175387410
molecular hydrogen;prop-2-enamide
CID 156651584

Frequently Asked Questions

What is the IUPAC name of CID 172708986?
The IUPAC name of CID 172708986 (CID 172708986) is not available.
What is the SMILES notation for CID 172708986?
The canonical SMILES for CID 172708986 is C=CC(N)=O.CCC.[Na].
What is the InChIKey of CID 172708986?
The InChIKey is DZHKZLJZWFAIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO.C3H8.Na/c1-2-3(4)5;1-3-2;/h2H,1H2,(H2,4,5);3H2,1-2H3;.
What are the key properties of CID 172708986?
CID 172708986 has a molecular weight of 138.17 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172708986 is sourced from PubChem (CID 172708986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).