CID 91277714

C11H17BNO3 — CID 91277714

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(=O)[nH]c1
InChIInChI=1S/C11H17BNO3/c1-10(2,15)11(3,4)16-12-8-5-6-9(14)13-7-8/h5-7,15H,1-4H3,(H,13,14)
InChIKeyLZEHVVSRPGMALH-UHFFFAOYSA-N
MW222.07 g/mol
LogP0.19
Rot. Bonds4

About CID 91277714

CID 91277714 (PubChem CID 91277714) has the molecular formula C11H17BNO3 and a molecular weight of 222.07 g/mol.

Molecular Properties

Compound NameCID 91277714
PubChem CID91277714
Molecular FormulaC11H17BNO3
Molecular Weight222.07 g/mol
Exact Mass222.13
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(=O)[nH]c1
InChIInChI=1S/C11H17BNO3/c1-10(2,15)11(3,4)16-12-8-5-6-9(14)13-7-8/h5-7,15H,1-4H3,(H,13,14)
InChIKeyLZEHVVSRPGMALH-UHFFFAOYSA-N
XLogP0.19
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 50.19
H-Bond Donors ≤ 52
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 91277714?
The IUPAC name of CID 91277714 (CID 91277714) is not available.
What is the SMILES notation for CID 91277714?
The canonical SMILES for CID 91277714 is CC(C)(O)C(C)(C)O[B]c1ccc(=O)[nH]c1.
What is the InChIKey of CID 91277714?
The InChIKey is LZEHVVSRPGMALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BNO3/c1-10(2,15)11(3,4)16-12-8-5-6-9(14)13-7-8/h5-7,15H,1-4H3,(H,13,14).
What are the key properties of CID 91277714?
CID 91277714 has a molecular weight of 222.07 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91277714 is sourced from PubChem (CID 91277714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).