CID 15696271

C9H11BNO — CID 15696271

IUPAC—
SMILESC[C@H]1N[B]O[C@H]1c1ccccc1
InChIInChI=1S/C9H11BNO/c1-7-9(12-10-11-7)8-5-3-2-4-6-8/h2-7,9,11H,1H3/t7-,9-/m1/s1
InChIKeyYYFLIQITQFIYEL-VXNVDRBHSA-N
MW160.00 g/mol
LogP1.27
Rot. Bonds1

About CID 15696271

CID 15696271 (PubChem CID 15696271) has the molecular formula C9H11BNO and a molecular weight of 160.00 g/mol.

Molecular Properties

Compound NameCID 15696271
PubChem CID15696271
Molecular FormulaC9H11BNO
Molecular Weight160.00 g/mol
Exact Mass160.09
IUPAC Name—
SMILESC[C@H]1N[B]O[C@H]1c1ccccc1
InChIInChI=1S/C9H11BNO/c1-7-9(12-10-11-7)8-5-3-2-4-6-8/h2-7,9,11H,1H3/t7-,9-/m1/s1
InChIKeyYYFLIQITQFIYEL-VXNVDRBHSA-N
XLogP1.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.00
LogP ≤ 51.27
H-Bond Donors ≤ 51
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 15696271?
The IUPAC name of CID 15696271 (CID 15696271) is not available.
What is the SMILES notation for CID 15696271?
The canonical SMILES for CID 15696271 is C[C@H]1N[B]O[C@H]1c1ccccc1.
What is the InChIKey of CID 15696271?
The InChIKey is YYFLIQITQFIYEL-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H11BNO/c1-7-9(12-10-11-7)8-5-3-2-4-6-8/h2-7,9,11H,1H3/t7-,9-/m1/s1.
What are the key properties of CID 15696271?
CID 15696271 has a molecular weight of 160.00 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15696271 is sourced from PubChem (CID 15696271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).