CID 172780914

C10H9BLiNO — CID 172780914

IUPAC—
SMILESCc1ccc2cccc(O)c2n1.[B].[Li]
InChIInChI=1S/C10H9NO.B.Li/c1-7-5-6-8-3-2-4-9(12)10(8)11-7;;/h2-6,12H,1H3;;
InChIKeyOFXQEJMNUIZIGM-UHFFFAOYSA-N
MW176.94 g/mol
LogP1.49
Rot. Bonds

About CID 172780914

CID 172780914 (PubChem CID 172780914) has the molecular formula C10H9BLiNO and a molecular weight of 176.94 g/mol.

Molecular Properties

Compound NameCID 172780914
PubChem CID172780914
Molecular FormulaC10H9BLiNO
Molecular Weight176.94 g/mol
Exact Mass177.09
IUPAC Name—
SMILESCc1ccc2cccc(O)c2n1.[B].[Li]
InChIInChI=1S/C10H9NO.B.Li/c1-7-5-6-8-3-2-4-9(12)10(8)11-7;;/h2-6,12H,1H3;;
InChIKeyOFXQEJMNUIZIGM-UHFFFAOYSA-N
XLogP1.49
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.94
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172780914?
The IUPAC name of CID 172780914 (CID 172780914) is not available.
What is the SMILES notation for CID 172780914?
The canonical SMILES for CID 172780914 is Cc1ccc2cccc(O)c2n1.[B].[Li].
What is the InChIKey of CID 172780914?
The InChIKey is OFXQEJMNUIZIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.B.Li/c1-7-5-6-8-3-2-4-9(12)10(8)11-7;;/h2-6,12H,1H3;;.
What are the key properties of CID 172780914?
CID 172780914 has a molecular weight of 176.94 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172780914 is sourced from PubChem (CID 172780914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).