CID 140708979

C14H9BClO2 — CID 140708979

IUPAC—
SMILESO[B]Oc1cc2ccc(Cl)cc2c2ccccc12
InChIInChI=1S/C14H9BClO2/c16-10-6-5-9-7-14(18-15-17)12-4-2-1-3-11(12)13(9)8-10/h1-8,17H
InChIKeyQHAVYJYOMZGSPS-UHFFFAOYSA-N
MW255.49 g/mol
LogP3.55
Rot. Bonds2

About CID 140708979

CID 140708979 (PubChem CID 140708979) has the molecular formula C14H9BClO2 and a molecular weight of 255.49 g/mol.

Molecular Properties

Compound NameCID 140708979
PubChem CID140708979
Molecular FormulaC14H9BClO2
Molecular Weight255.49 g/mol
Exact Mass255.04
IUPAC Name—
SMILESO[B]Oc1cc2ccc(Cl)cc2c2ccccc12
InChIInChI=1S/C14H9BClO2/c16-10-6-5-9-7-14(18-15-17)12-4-2-1-3-11(12)13(9)8-10/h1-8,17H
InChIKeyQHAVYJYOMZGSPS-UHFFFAOYSA-N
XLogP3.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140708979?
The IUPAC name of CID 140708979 (CID 140708979) is not available.
What is the SMILES notation for CID 140708979?
The canonical SMILES for CID 140708979 is O[B]Oc1cc2ccc(Cl)cc2c2ccccc12.
What is the InChIKey of CID 140708979?
The InChIKey is QHAVYJYOMZGSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BClO2/c16-10-6-5-9-7-14(18-15-17)12-4-2-1-3-11(12)13(9)8-10/h1-8,17H.
What are the key properties of CID 140708979?
CID 140708979 has a molecular weight of 255.49 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140708979 is sourced from PubChem (CID 140708979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).