CID 143927164

C8H7BO — CID 143927164

IUPAC—
SMILES[B]c1cc(C)ccc1C=O
InChIInChI=1S/C8H7BO/c1-6-2-3-7(5-10)8(9)4-6/h2-5H,1H3
InChIKeyQBNXWOQLXYGPAL-UHFFFAOYSA-N
MW129.95 g/mol
LogP0.60
Rot. Bonds1

About CID 143927164

CID 143927164 (PubChem CID 143927164) has the molecular formula C8H7BO and a molecular weight of 129.95 g/mol.

Molecular Properties

Compound NameCID 143927164
PubChem CID143927164
Molecular FormulaC8H7BO
Molecular Weight129.95 g/mol
Exact Mass130.06
IUPAC Name—
SMILES[B]c1cc(C)ccc1C=O
InChIInChI=1S/C8H7BO/c1-6-2-3-7(5-10)8(9)4-6/h2-5H,1H3
InChIKeyQBNXWOQLXYGPAL-UHFFFAOYSA-N
XLogP0.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.95
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 143927164?
The IUPAC name of CID 143927164 (CID 143927164) is not available.
What is the SMILES notation for CID 143927164?
The canonical SMILES for CID 143927164 is [B]c1cc(C)ccc1C=O.
What is the InChIKey of CID 143927164?
The InChIKey is QBNXWOQLXYGPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BO/c1-6-2-3-7(5-10)8(9)4-6/h2-5H,1H3.
What are the key properties of CID 143927164?
CID 143927164 has a molecular weight of 129.95 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143927164 is sourced from PubChem (CID 143927164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).