CID 59310827

C7H12BNO3 — CID 59310827

IUPAC—
SMILES[B]CNC(=O)C(C)(C)C(=O)OC
InChIInChI=1S/C7H12BNO3/c1-7(2,6(11)12-3)5(10)9-4-8/h4H2,1-3H3,(H,9,10)
InChIKeyLJXUQGAKJKSDAW-UHFFFAOYSA-N
MW168.99 g/mol
LogP-0.57
Rot. Bonds3

About CID 59310827

CID 59310827 (PubChem CID 59310827) has the molecular formula C7H12BNO3 and a molecular weight of 168.99 g/mol.

Molecular Properties

Compound NameCID 59310827
PubChem CID59310827
Molecular FormulaC7H12BNO3
Molecular Weight168.99 g/mol
Exact Mass169.09
IUPAC Name—
SMILES[B]CNC(=O)C(C)(C)C(=O)OC
InChIInChI=1S/C7H12BNO3/c1-7(2,6(11)12-3)5(10)9-4-8/h4H2,1-3H3,(H,9,10)
InChIKeyLJXUQGAKJKSDAW-UHFFFAOYSA-N
XLogP-0.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.99
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59310827?
The IUPAC name of CID 59310827 (CID 59310827) is not available.
What is the SMILES notation for CID 59310827?
The canonical SMILES for CID 59310827 is [B]CNC(=O)C(C)(C)C(=O)OC.
What is the InChIKey of CID 59310827?
The InChIKey is LJXUQGAKJKSDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BNO3/c1-7(2,6(11)12-3)5(10)9-4-8/h4H2,1-3H3,(H,9,10).
What are the key properties of CID 59310827?
CID 59310827 has a molecular weight of 168.99 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59310827 is sourced from PubChem (CID 59310827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).