CID 148742647

C11H16BNO2U- — CID 148742647

IUPAC—
SMILESC[C-](C)C(C)(C)O[B]c1ccc(=O)[nH]c1.[U]
InChIInChI=1S/C11H16BNO2.U/c1-8(2)11(3,4)15-12-9-5-6-10(14)13-7-9;/h5-7H,1-4H3,(H,13,14);/q-1;
InChIKeyGSJKXZQGEOLFIC-UHFFFAOYSA-N
MW443.10 g/mol
LogP1.03
Rot. Bonds4

About CID 148742647

CID 148742647 (PubChem CID 148742647) has the molecular formula C11H16BNO2U- and a molecular weight of 443.10 g/mol.

Molecular Properties

Compound NameCID 148742647
PubChem CID148742647
Molecular FormulaC11H16BNO2U-
Molecular Weight443.10 g/mol
Exact Mass443.18
IUPAC Name—
SMILESC[C-](C)C(C)(C)O[B]c1ccc(=O)[nH]c1.[U]
InChIInChI=1S/C11H16BNO2.U/c1-8(2)11(3,4)15-12-9-5-6-10(14)13-7-9;/h5-7H,1-4H3,(H,13,14);/q-1;
InChIKeyGSJKXZQGEOLFIC-UHFFFAOYSA-N
XLogP1.03
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.10
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 148742647?
The IUPAC name of CID 148742647 (CID 148742647) is not available.
What is the SMILES notation for CID 148742647?
The canonical SMILES for CID 148742647 is C[C-](C)C(C)(C)O[B]c1ccc(=O)[nH]c1.[U].
What is the InChIKey of CID 148742647?
The InChIKey is GSJKXZQGEOLFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO2.U/c1-8(2)11(3,4)15-12-9-5-6-10(14)13-7-9;/h5-7H,1-4H3,(H,13,14);/q-1;.
What are the key properties of CID 148742647?
CID 148742647 has a molecular weight of 443.10 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148742647 is sourced from PubChem (CID 148742647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).