CID 145480681

C11H24BNO — CID 145480681

IUPAC—
SMILESCC.[B]CCCC1COC(C)(C)N1C
InChIInChI=1S/C9H18BNO.C2H6/c1-9(2)11(3)8(7-12-9)5-4-6-10;1-2/h8H,4-7H2,1-3H3;1-2H3
InChIKeyCLOGRJYTRAZVAI-UHFFFAOYSA-N
MW197.13 g/mol
LogP2.45
Rot. Bonds3

About CID 145480681

CID 145480681 (PubChem CID 145480681) has the molecular formula C11H24BNO and a molecular weight of 197.13 g/mol.

Molecular Properties

Compound NameCID 145480681
PubChem CID145480681
Molecular FormulaC11H24BNO
Molecular Weight197.13 g/mol
Exact Mass197.20
IUPAC Name—
SMILESCC.[B]CCCC1COC(C)(C)N1C
InChIInChI=1S/C9H18BNO.C2H6/c1-9(2)11(3)8(7-12-9)5-4-6-10;1-2/h8H,4-7H2,1-3H3;1-2H3
InChIKeyCLOGRJYTRAZVAI-UHFFFAOYSA-N
XLogP2.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 145480681?
The IUPAC name of CID 145480681 (CID 145480681) is not available.
What is the SMILES notation for CID 145480681?
The canonical SMILES for CID 145480681 is CC.[B]CCCC1COC(C)(C)N1C.
What is the InChIKey of CID 145480681?
The InChIKey is CLOGRJYTRAZVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BNO.C2H6/c1-9(2)11(3)8(7-12-9)5-4-6-10;1-2/h8H,4-7H2,1-3H3;1-2H3.
What are the key properties of CID 145480681?
CID 145480681 has a molecular weight of 197.13 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145480681 is sourced from PubChem (CID 145480681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).