methyl-(3-propan-2-ylquinolin-6-yl)borinic acid

C13H16BNO — CID 161398353

IUPACmethyl-(3-propan-2-ylquinolin-6-yl)borinic acid
SMILESCB(O)c1ccc2ncc(C(C)C)cc2c1
InChIInChI=1S/C13H16BNO/c1-9(2)11-6-10-7-12(14(3)16)4-5-13(10)15-8-11/h4-9,16H,1-3H3
InChIKeyBBTQLOQCUULEEJ-UHFFFAOYSA-N
MW213.09 g/mol
LogP2.18
Rot. Bonds2

About methyl-(3-propan-2-ylquinolin-6-yl)borinic acid

methyl-(3-propan-2-ylquinolin-6-yl)borinic acid (PubChem CID 161398353) has the molecular formula C13H16BNO and a molecular weight of 213.09 g/mol. Its IUPAC name is methyl-(3-propan-2-ylquinolin-6-yl)borinic acid.

Molecular Properties

Compound Namemethyl-(3-propan-2-ylquinolin-6-yl)borinic acid
PubChem CID161398353
Molecular FormulaC13H16BNO
Molecular Weight213.09 g/mol
Exact Mass213.13
IUPAC Namemethyl-(3-propan-2-ylquinolin-6-yl)borinic acid
SMILESCB(O)c1ccc2ncc(C(C)C)cc2c1
InChIInChI=1S/C13H16BNO/c1-9(2)11-6-10-7-12(14(3)16)4-5-13(10)15-8-11/h4-9,16H,1-3H3
InChIKeyBBTQLOQCUULEEJ-UHFFFAOYSA-N
XLogP2.18
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.09
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-propan-2-ylquinoline
CID 90132820
6-propan-2-ylquinoline-3-carboxylic acid
CID 82113674
3-(bromomethyl)-6-propan-2-ylquinoline
CID 95733004
7-fluoro-3-propan-2-ylquinoline
CID 118097497
3,6-di(propan-2-yl)-1,8-naphthyridine
CID 166719717
ethane;2-[(3-propan-2-ylquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 145222399
6-chloro-7-methoxy-3-propan-2-ylquinoline
CID 154591513
1-propan-2-yl-3-(6-propan-2-ylquinolin-3-yl)urea
CID 178103528
6-propan-2-yl-1,8-naphthyridin-2-amine
CID 155176084
3-(2-fluoroethoxy)-6-propan-2-ylquinoline
CID 153470285
3-propan-2-ylquinolin-8-amine
CID 170777119
ethane;methane;3-propan-2-ylquinoline;6-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine
CID 159093482

Frequently Asked Questions

What is the IUPAC name of methyl-(3-propan-2-ylquinolin-6-yl)borinic acid?
The IUPAC name of methyl-(3-propan-2-ylquinolin-6-yl)borinic acid (CID 161398353) is methyl-(3-propan-2-ylquinolin-6-yl)borinic acid.
What is the SMILES notation for methyl-(3-propan-2-ylquinolin-6-yl)borinic acid?
The canonical SMILES for methyl-(3-propan-2-ylquinolin-6-yl)borinic acid is CB(O)c1ccc2ncc(C(C)C)cc2c1.
What is the InChIKey of methyl-(3-propan-2-ylquinolin-6-yl)borinic acid?
The InChIKey is BBTQLOQCUULEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO/c1-9(2)11-6-10-7-12(14(3)16)4-5-13(10)15-8-11/h4-9,16H,1-3H3.
What are the key properties of methyl-(3-propan-2-ylquinolin-6-yl)borinic acid?
methyl-(3-propan-2-ylquinolin-6-yl)borinic acid has a molecular weight of 213.09 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3-propan-2-ylquinolin-6-yl)borinic acid is sourced from PubChem (CID 161398353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).