6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one

C24H26BBrCl2N2O4 — CID 159370688

IUPAC6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
SMILESCC1(C)OB(c2cc3c(cc2Cl)NC(=O)CC3)OC1(C)C.O=C1CCc2cc(Br)c(Cl)cc2N1
InChIInChI=1S/C15H19BClNO3.C9H7BrClNO/c1-14(2)15(3,4)21-16(20-14)10-7-9-5-6-13(19)18-12(9)8-11(10)17;10-6-3-5-1-2-9(13)12-8(5)4-7(6)11/h7-8H,5-6H2,1-4H3,(H,18,19);3-4H,1-2H2,(H,12,13)
InChIKeyLJRYIQSBXZUSAZ-UHFFFAOYSA-N
MW568.10 g/mol
LogP5.51
Rot. Bonds1

About 6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one

6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 159370688) has the molecular formula C24H26BBrCl2N2O4 and a molecular weight of 568.10 g/mol. Its IUPAC name is 6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
PubChem CID159370688
Molecular FormulaC24H26BBrCl2N2O4
Molecular Weight568.10 g/mol
Exact Mass566.05
IUPAC Name6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
SMILESCC1(C)OB(c2cc3c(cc2Cl)NC(=O)CC3)OC1(C)C.O=C1CCc2cc(Br)c(Cl)cc2N1
InChIInChI=1S/C15H19BClNO3.C9H7BrClNO/c1-14(2)15(3,4)21-16(20-14)10-7-9-5-6-13(19)18-12(9)8-11(10)17;10-6-3-5-1-2-9(13)12-8(5)4-7(6)11/h7-8H,5-6H2,1-4H3,(H,18,19);3-4H,1-2H2,(H,12,13)
InChIKeyLJRYIQSBXZUSAZ-UHFFFAOYSA-N
XLogP5.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.10
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 158423562
6-amino-7-bromo-3,4-dihydro-1H-quinolin-2-one
CID 117209588
6-bromo-7-ethoxy-3,4-dihydro-1H-quinolin-2-one
CID 66560026
7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride
CID 115824459
6-chloro-3,4-dihydro-1H-quinolin-2-one
CID 11240825
2,3-dichloro-8,9-dihydro-6H-pyrido[2,3-g]quinoxalin-7-one
CID 114966826
6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119961805
2,2-dimethyl-4,6,8,9-tetrahydro-3H-pyrano[2,3-g]quinolin-7-one
CID 67893320
6-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 89451321
6-bromo-7-(4-methoxypiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 86962368
6-bromo-7-(1,4-diazepan-1-ylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 119963511
6-[(5-bromofuran-2-yl)-chloromethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61085252

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one (CID 159370688) is 6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one is CC1(C)OB(c2cc3c(cc2Cl)NC(=O)CC3)OC1(C)C.O=C1CCc2cc(Br)c(Cl)cc2N1.
What is the InChIKey of 6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LJRYIQSBXZUSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BClNO3.C9H7BrClNO/c1-14(2)15(3,4)21-16(20-14)10-7-9-5-6-13(19)18-12(9)8-11(10)17;10-6-3-5-1-2-9(13)12-8(5)4-7(6)11/h7-8H,5-6H2,1-4H3,(H,18,19);3-4H,1-2H2,(H,12,13).
What are the key properties of 6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one?
6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 568.10 g/mol, XLogP of 5.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 159370688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).