CID 159032045

C10H21BNO2 — CID 159032045

IUPAC—
SMILESC/N=C(\C)CC(=O)OC(C)C.CC.[B]
InChIInChI=1S/C8H15NO2.C2H6.B/c1-6(2)11-8(10)5-7(3)9-4;1-2;/h6H,5H2,1-4H3;1-2H3;/b9-7+;;
InChIKeyYURCVQAWWSFZSR-OJYIHNBOSA-N
MW198.09 g/mol
LogP2.06
Rot. Bonds3

About CID 159032045

CID 159032045 (PubChem CID 159032045) has the molecular formula C10H21BNO2 and a molecular weight of 198.09 g/mol.

Molecular Properties

Compound NameCID 159032045
PubChem CID159032045
Molecular FormulaC10H21BNO2
Molecular Weight198.09 g/mol
Exact Mass198.17
IUPAC Name—
SMILESC/N=C(\C)CC(=O)OC(C)C.CC.[B]
InChIInChI=1S/C8H15NO2.C2H6.B/c1-6(2)11-8(10)5-7(3)9-4;1-2;/h6H,5H2,1-4H3;1-2H3;/b9-7+;;
InChIKeyYURCVQAWWSFZSR-OJYIHNBOSA-N
XLogP2.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.09
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159032045?
The IUPAC name of CID 159032045 (CID 159032045) is not available.
What is the SMILES notation for CID 159032045?
The canonical SMILES for CID 159032045 is C/N=C(\C)CC(=O)OC(C)C.CC.[B].
What is the InChIKey of CID 159032045?
The InChIKey is YURCVQAWWSFZSR-OJYIHNBOSA-N. The full InChI is InChI=1S/C8H15NO2.C2H6.B/c1-6(2)11-8(10)5-7(3)9-4;1-2;/h6H,5H2,1-4H3;1-2H3;/b9-7+;;.
What are the key properties of CID 159032045?
CID 159032045 has a molecular weight of 198.09 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159032045 is sourced from PubChem (CID 159032045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).