CID 142080212

C8H7BO — CID 142080212

IUPAC—
SMILES[B]c1ccc(C=O)cc1C
InChIInChI=1S/C8H7BO/c1-6-4-7(5-10)2-3-8(6)9/h2-5H,1H3
InChIKeyPIVXGGZXAPCPOA-UHFFFAOYSA-N
MW129.95 g/mol
LogP0.60
Rot. Bonds1

About CID 142080212

CID 142080212 (PubChem CID 142080212) has the molecular formula C8H7BO and a molecular weight of 129.95 g/mol.

Molecular Properties

Compound NameCID 142080212
PubChem CID142080212
Molecular FormulaC8H7BO
Molecular Weight129.95 g/mol
Exact Mass130.06
IUPAC Name—
SMILES[B]c1ccc(C=O)cc1C
InChIInChI=1S/C8H7BO/c1-6-4-7(5-10)2-3-8(6)9/h2-5H,1H3
InChIKeyPIVXGGZXAPCPOA-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 142080212?
The IUPAC name of CID 142080212 (CID 142080212) is not available.
What is the SMILES notation for CID 142080212?
The canonical SMILES for CID 142080212 is [B]c1ccc(C=O)cc1C.
What is the InChIKey of CID 142080212?
The InChIKey is PIVXGGZXAPCPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BO/c1-6-4-7(5-10)2-3-8(6)9/h2-5H,1H3.
What are the key properties of CID 142080212?
CID 142080212 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 142080212 is sourced from PubChem (CID 142080212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).