CID 67682126

C11H11BNO5 — CID 67682126

IUPAC—
SMILESO=C(O)CCC(=O)Nc1ccc2c(c1)[B]OC2O
InChIInChI=1S/C11H11BNO5/c14-9(3-4-10(15)16)13-6-1-2-7-8(5-6)12-18-11(7)17/h1-2,5,11,17H,3-4H2,(H,13,14)(H,15,16)
InChIKeyCCIIVXPKCLPWRJ-UHFFFAOYSA-N
MW248.02 g/mol
LogP-0.24
Rot. Bonds4

About CID 67682126

CID 67682126 (PubChem CID 67682126) has the molecular formula C11H11BNO5 and a molecular weight of 248.02 g/mol.

Molecular Properties

Compound NameCID 67682126
PubChem CID67682126
Molecular FormulaC11H11BNO5
Molecular Weight248.02 g/mol
Exact Mass248.07
IUPAC Name—
SMILESO=C(O)CCC(=O)Nc1ccc2c(c1)[B]OC2O
InChIInChI=1S/C11H11BNO5/c14-9(3-4-10(15)16)13-6-1-2-7-8(5-6)12-18-11(7)17/h1-2,5,11,17H,3-4H2,(H,13,14)(H,15,16)
InChIKeyCCIIVXPKCLPWRJ-UHFFFAOYSA-N
XLogP-0.24
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.02
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 67682126?
The IUPAC name of CID 67682126 (CID 67682126) is not available.
What is the SMILES notation for CID 67682126?
The canonical SMILES for CID 67682126 is O=C(O)CCC(=O)Nc1ccc2c(c1)[B]OC2O.
What is the InChIKey of CID 67682126?
The InChIKey is CCIIVXPKCLPWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BNO5/c14-9(3-4-10(15)16)13-6-1-2-7-8(5-6)12-18-11(7)17/h1-2,5,11,17H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of CID 67682126?
CID 67682126 has a molecular weight of 248.02 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67682126 is sourced from PubChem (CID 67682126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).