CID 163561418

C3H8AlN2O — CID 163561418

IUPAC—
SMILESCOC(C)=N[Al]N
InChIInChI=1S/C3H6NO.Al.H2N/c1-3(4)5-2;;/h1-2H3;;1H2/q-1;+2;-1
InChIKeyOBVLFYSFLKIPRI-UHFFFAOYSA-N
MW115.09 g/mol
LogP-0.46
Rot. Bonds1

About CID 163561418

CID 163561418 (PubChem CID 163561418) has the molecular formula C3H8AlN2O and a molecular weight of 115.09 g/mol.

Molecular Properties

Compound NameCID 163561418
PubChem CID163561418
Molecular FormulaC3H8AlN2O
Molecular Weight115.09 g/mol
Exact Mass115.05
IUPAC Name—
SMILESCOC(C)=N[Al]N
InChIInChI=1S/C3H6NO.Al.H2N/c1-3(4)5-2;;/h1-2H3;;1H2/q-1;+2;-1
InChIKeyOBVLFYSFLKIPRI-UHFFFAOYSA-N
XLogP-0.46
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.09
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163561418?
The IUPAC name of CID 163561418 (CID 163561418) is not available.
What is the SMILES notation for CID 163561418?
The canonical SMILES for CID 163561418 is COC(C)=N[Al]N.
What is the InChIKey of CID 163561418?
The InChIKey is OBVLFYSFLKIPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6NO.Al.H2N/c1-3(4)5-2;;/h1-2H3;;1H2/q-1;+2;-1.
What are the key properties of CID 163561418?
CID 163561418 has a molecular weight of 115.09 g/mol, XLogP of -0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163561418 is sourced from PubChem (CID 163561418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).