CID 90756045

C6H11BO3 — CID 90756045

IUPAC—
SMILESC=O.[B][C@H]1CC(C)[C@@H](O)O1
InChIInChI=1S/C5H9BO2.CH2O/c1-3-2-4(6)8-5(3)7;1-2/h3-5,7H,2H2,1H3;1H2/t3?,4-,5+;/m1./s1
InChIKeyOEXGEOGTSQCVNW-HAXARLPTSA-N
MW141.96 g/mol
LogP-0.33
Rot. Bonds

About CID 90756045

CID 90756045 (PubChem CID 90756045) has the molecular formula C6H11BO3 and a molecular weight of 141.96 g/mol.

Molecular Properties

Compound NameCID 90756045
PubChem CID90756045
Molecular FormulaC6H11BO3
Molecular Weight141.96 g/mol
Exact Mass142.08
IUPAC Name—
SMILESC=O.[B][C@H]1CC(C)[C@@H](O)O1
InChIInChI=1S/C5H9BO2.CH2O/c1-3-2-4(6)8-5(3)7;1-2/h3-5,7H,2H2,1H3;1H2/t3?,4-,5+;/m1./s1
InChIKeyOEXGEOGTSQCVNW-HAXARLPTSA-N
XLogP-0.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.96
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90756045?
The IUPAC name of CID 90756045 (CID 90756045) is not available.
What is the SMILES notation for CID 90756045?
The canonical SMILES for CID 90756045 is C=O.[B][C@H]1CC(C)[C@@H](O)O1.
What is the InChIKey of CID 90756045?
The InChIKey is OEXGEOGTSQCVNW-HAXARLPTSA-N. The full InChI is InChI=1S/C5H9BO2.CH2O/c1-3-2-4(6)8-5(3)7;1-2/h3-5,7H,2H2,1H3;1H2/t3?,4-,5+;/m1./s1.
What are the key properties of CID 90756045?
CID 90756045 has a molecular weight of 141.96 g/mol, XLogP of -0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90756045 is sourced from PubChem (CID 90756045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).