CID 118976628

C3H5CaNO — CID 118976628

IUPAC—
SMILESC=CC(N)=O.[Ca]
InChIInChI=1S/C3H5NO.Ca/c1-2-3(4)5;/h2H,1H2,(H2,4,5);
InChIKeyITYSIEUEBHZZEB-UHFFFAOYSA-N
MW111.16 g/mol
LogP-0.72
Rot. Bonds1

About CID 118976628

CID 118976628 (PubChem CID 118976628) has the molecular formula C3H5CaNO and a molecular weight of 111.16 g/mol.

Molecular Properties

Compound NameCID 118976628
PubChem CID118976628
Molecular FormulaC3H5CaNO
Molecular Weight111.16 g/mol
Exact Mass111.00
IUPAC Name—
SMILESC=CC(N)=O.[Ca]
InChIInChI=1S/C3H5NO.Ca/c1-2-3(4)5;/h2H,1H2,(H2,4,5);
InChIKeyITYSIEUEBHZZEB-UHFFFAOYSA-N
XLogP-0.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.16
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 118976628?
The IUPAC name of CID 118976628 (CID 118976628) is not available.
What is the SMILES notation for CID 118976628?
The canonical SMILES for CID 118976628 is C=CC(N)=O.[Ca].
What is the InChIKey of CID 118976628?
The InChIKey is ITYSIEUEBHZZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO.Ca/c1-2-3(4)5;/h2H,1H2,(H2,4,5);.
What are the key properties of CID 118976628?
CID 118976628 has a molecular weight of 111.16 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118976628 is sourced from PubChem (CID 118976628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).