CID 173092042

C5H9BNNaO — CID 173092042

IUPAC—
SMILESC1CCOC1.[B]C#N.[H-].[Na+]
InChIInChI=1S/C4H8O.CBN.Na.H/c1-2-4-5-3-1;2-1-3;;/h1-4H2;;;/q;;+1;-1
InChIKeyISDBOTVXOOPRJY-UHFFFAOYSA-N
MW132.94 g/mol
LogP-2.45
Rot. Bonds

About CID 173092042

CID 173092042 (PubChem CID 173092042) has the molecular formula C5H9BNNaO and a molecular weight of 132.94 g/mol.

Molecular Properties

Compound NameCID 173092042
PubChem CID173092042
Molecular FormulaC5H9BNNaO
Molecular Weight132.94 g/mol
Exact Mass133.07
IUPAC Name—
SMILESC1CCOC1.[B]C#N.[H-].[Na+]
InChIInChI=1S/C4H8O.CBN.Na.H/c1-2-4-5-3-1;2-1-3;;/h1-4H2;;;/q;;+1;-1
InChIKeyISDBOTVXOOPRJY-UHFFFAOYSA-N
XLogP-2.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.94
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 173092042 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

boranylidyneborane;oxolane
CID 131714434
oxacyclotetradecane;dihydrate
CID 173194889
aluminum;hydride;oxolane
CID 174249769
1,6,11,16,21,26,31-heptaoxacyclopentatriacontane
CID 15446455
1,6,11,16,21,26,31,36,41,46-decaoxacyclopentacontane
CID 15446458
aluminum;lithium;hydride;oxolane
CID 68718528
aluminum;lithium;hydride;oxolane
CID 68813815
hydrazine;oxolane;hydrate
CID 159543883
lithium;hydride;oxolane;sulfane
CID 173241375
acetonitrile;dioxane;oxolane
CID 22901643
2-bromoacetonitrile;oxolane
CID 174938157
cyclohexane;oxane
CID 20574508

Frequently Asked Questions

What is the IUPAC name of CID 173092042?
The IUPAC name of CID 173092042 (CID 173092042) is not available.
What is the SMILES notation for CID 173092042?
The canonical SMILES for CID 173092042 is C1CCOC1.[B]C#N.[H-].[Na+].
What is the InChIKey of CID 173092042?
The InChIKey is ISDBOTVXOOPRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.CBN.Na.H/c1-2-4-5-3-1;2-1-3;;/h1-4H2;;;/q;;+1;-1.
What are the key properties of CID 173092042?
CID 173092042 has a molecular weight of 132.94 g/mol, XLogP of -2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173092042 is sourced from PubChem (CID 173092042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).