CID 90889125

C8H7BCl2O — CID 90889125

IUPAC—
SMILES[B]c1c(Cl)cc(OCC)cc1Cl
InChIInChI=1S/C8H7BCl2O/c1-2-12-5-3-6(10)8(9)7(11)4-5/h3-4H,2H2,1H3
InChIKeyXOSKXYPAGMGNAZ-UHFFFAOYSA-N
MW200.86 g/mol
LogP2.19
Rot. Bonds2

About CID 90889125

CID 90889125 (PubChem CID 90889125) has the molecular formula C8H7BCl2O and a molecular weight of 200.86 g/mol.

Molecular Properties

Compound NameCID 90889125
PubChem CID90889125
Molecular FormulaC8H7BCl2O
Molecular Weight200.86 g/mol
Exact Mass200.00
IUPAC Name—
SMILES[B]c1c(Cl)cc(OCC)cc1Cl
InChIInChI=1S/C8H7BCl2O/c1-2-12-5-3-6(10)8(9)7(11)4-5/h3-4H,2H2,1H3
InChIKeyXOSKXYPAGMGNAZ-UHFFFAOYSA-N
XLogP2.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.86
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 90889125?
The IUPAC name of CID 90889125 (CID 90889125) is not available.
What is the SMILES notation for CID 90889125?
The canonical SMILES for CID 90889125 is [B]c1c(Cl)cc(OCC)cc1Cl.
What is the InChIKey of CID 90889125?
The InChIKey is XOSKXYPAGMGNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BCl2O/c1-2-12-5-3-6(10)8(9)7(11)4-5/h3-4H,2H2,1H3.
What are the key properties of CID 90889125?
CID 90889125 has a molecular weight of 200.86 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90889125 is sourced from PubChem (CID 90889125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).