(3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

C31H38BBrN2O4 — CID 160599102

IUPAC(3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESC.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1cnc2ccc(CO)cc2c1.OCc1ccc2ncc(Br)cc2c1
InChIInChI=1S/C12H11NO.C10H8BrNO.C8H15BO2.CH4/c1-2-9-5-11-6-10(8-14)3-4-12(11)13-7-9;11-9-4-8-3-7(6-13)1-2-10(8)12-5-9;1-6-9-10-7(2,3)8(4,5)11-9;/h2-7,14H,1,8H2;1-5,13H,6H2;6H,1H2,2-5H3;1H4
InChIKeyREAOMPNRMLVVJH-UHFFFAOYSA-N
MW593.37 g/mol
LogP7.30
Rot. Bonds4

About (3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

(3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (PubChem CID 160599102) has the molecular formula C31H38BBrN2O4 and a molecular weight of 593.37 g/mol. Its IUPAC name is (3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

Molecular Properties

Compound Name(3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
PubChem CID160599102
Molecular FormulaC31H38BBrN2O4
Molecular Weight593.37 g/mol
Exact Mass592.21
IUPAC Name(3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESC.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1cnc2ccc(CO)cc2c1.OCc1ccc2ncc(Br)cc2c1
InChIInChI=1S/C12H11NO.C10H8BrNO.C8H15BO2.CH4/c1-2-9-5-11-6-10(8-14)3-4-12(11)13-7-9;11-9-4-8-3-7(6-13)1-2-10(8)12-5-9;1-6-9-10-7(2,3)8(4,5)11-9;/h2-7,14H,1,8H2;1-5,13H,6H2;6H,1H2,2-5H3;1H4
InChIKeyREAOMPNRMLVVJH-UHFFFAOYSA-N
XLogP7.30
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.37
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-Bromo-4-[4-(quinolin-3-ylmethyl)piperazin-1-yl]phenyl]methanol
CID 21852738
4-[8-Fluoro-4-(1-hydroxyethyl)-6-methylquinolin-2-yl]-2-(8-fluoro-6-methylquinolin-4-yl)butan-2-ol
CID 167092426
2-(5-Bromo-2-fluorophenyl)-1-quinolin-6-ylethanol
CID 63095793
2-(3-Bromo-4-fluorophenyl)-1-quinolin-6-ylethanol
CID 63096145
2-(2-Bromo-4-fluorophenyl)-1-quinolin-6-ylethanol
CID 63096321
2-(2-Bromo-5-fluorophenyl)-1-quinolin-6-ylethanol
CID 63096499
2-(4-Bromo-2-fluorophenyl)-1-quinolin-6-ylethanol
CID 63096500
1-(5-Bromo-2-fluorophenyl)-2-quinolin-4-ylethanol
CID 65581853
1-(4-Bromo-2-fluorophenyl)-2-quinolin-4-ylethanol
CID 65582045
1-(3-Bromo-4-fluorophenyl)-2-quinolin-4-ylethanol
CID 65582625
1-(3-Bromo-5-fluorophenyl)-2-quinolin-4-ylethanol
CID 66424237
2-(3-Bromo-5-fluorophenyl)-1-quinolin-6-ylethanol
CID 79699250

Frequently Asked Questions

What is the IUPAC name of (3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The IUPAC name of (3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (CID 160599102) is (3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.
What is the SMILES notation for (3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The canonical SMILES for (3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is C.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1cnc2ccc(CO)cc2c1.OCc1ccc2ncc(Br)cc2c1.
What is the InChIKey of (3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The InChIKey is REAOMPNRMLVVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO.C10H8BrNO.C8H15BO2.CH4/c1-2-9-5-11-6-10(8-14)3-4-12(11)13-7-9;11-9-4-8-3-7(6-13)1-2-10(8)12-5-9;1-6-9-10-7(2,3)8(4,5)11-9;/h2-7,14H,1,8H2;1-5,13H,6H2;6H,1H2,2-5H3;1H4.
What are the key properties of (3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
(3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane has a molecular weight of 593.37 g/mol, XLogP of 7.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromoquinolin-6-yl)methanol;(3-ethenylquinolin-6-yl)methanol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is sourced from PubChem (CID 160599102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).