CID 89172400

C6H12BNO2 — CID 89172400

IUPAC—
SMILES[B]C(CNC(C)C)C(=O)O
InChIInChI=1S/C6H12BNO2/c1-4(2)8-3-5(7)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)
InChIKeyHFQBFCMLDFJYPG-UHFFFAOYSA-N
MW140.98 g/mol
LogP0.03
Rot. Bonds4

About CID 89172400

CID 89172400 (PubChem CID 89172400) has the molecular formula C6H12BNO2 and a molecular weight of 140.98 g/mol.

Molecular Properties

Compound NameCID 89172400
PubChem CID89172400
Molecular FormulaC6H12BNO2
Molecular Weight140.98 g/mol
Exact Mass141.10
IUPAC Name—
SMILES[B]C(CNC(C)C)C(=O)O
InChIInChI=1S/C6H12BNO2/c1-4(2)8-3-5(7)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)
InChIKeyHFQBFCMLDFJYPG-UHFFFAOYSA-N
XLogP0.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.98
LogP ≤ 50.03
H-Bond Donors ≤ 52
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 89172400?
The IUPAC name of CID 89172400 (CID 89172400) is not available.
What is the SMILES notation for CID 89172400?
The canonical SMILES for CID 89172400 is [B]C(CNC(C)C)C(=O)O.
What is the InChIKey of CID 89172400?
The InChIKey is HFQBFCMLDFJYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BNO2/c1-4(2)8-3-5(7)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10).
What are the key properties of CID 89172400?
CID 89172400 has a molecular weight of 140.98 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89172400 is sourced from PubChem (CID 89172400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).