(2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane

C17H11BClNO — CID 10469552

IUPAC(2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane
SMILESC#CB(Oc1cccc2cccnc12)c1ccccc1Cl
InChIInChI=1S/C17H11BClNO/c1-2-18(14-9-3-4-10-15(14)19)21-16-11-5-7-13-8-6-12-20-17(13)16/h1,3-12H
InChIKeyUCMFMBBSRUMNMM-UHFFFAOYSA-N
MW291.55 g/mol
LogP3.34
Rot. Bonds3

About (2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane

(2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane (PubChem CID 10469552) has the molecular formula C17H11BClNO and a molecular weight of 291.55 g/mol. Its IUPAC name is (2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane.

Molecular Properties

Compound Name(2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane
PubChem CID10469552
Molecular FormulaC17H11BClNO
Molecular Weight291.55 g/mol
Exact Mass291.06
IUPAC Name(2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane
SMILESC#CB(Oc1cccc2cccnc12)c1ccccc1Cl
InChIInChI=1S/C17H11BClNO/c1-2-18(14-9-3-4-10-15(14)19)21-16-11-5-7-13-8-6-12-20-17(13)16/h1,3-12H
InChIKeyUCMFMBBSRUMNMM-UHFFFAOYSA-N
XLogP3.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.55
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane?
The IUPAC name of (2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane (CID 10469552) is (2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane.
What is the SMILES notation for (2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane?
The canonical SMILES for (2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane is C#CB(Oc1cccc2cccnc12)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane?
The InChIKey is UCMFMBBSRUMNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BClNO/c1-2-18(14-9-3-4-10-15(14)19)21-16-11-5-7-13-8-6-12-20-17(13)16/h1,3-12H.
What are the key properties of (2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane?
(2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane has a molecular weight of 291.55 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-ethynyl-quinolin-8-yloxyborane is sourced from PubChem (CID 10469552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).