6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one

C17H15BrClNO — CID 63105040

IUPAC6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(Cl)c3ccc(Br)cc3)ccc21
InChIInChI=1S/C17H15BrClNO/c1-20-15-8-4-13(10-12(15)5-9-16(20)21)17(19)11-2-6-14(18)7-3-11/h2-4,6-8,10,17H,5,9H2,1H3
InChIKeyPTYJIWUHYWRZBP-UHFFFAOYSA-N
MW364.67 g/mol
LogP4.69
Rot. Bonds2

About 6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one

6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 63105040) has the molecular formula C17H15BrClNO and a molecular weight of 364.67 g/mol. Its IUPAC name is 6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID63105040
Molecular FormulaC17H15BrClNO
Molecular Weight364.67 g/mol
Exact Mass363.00
IUPAC Name6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(Cl)c3ccc(Br)cc3)ccc21
InChIInChI=1S/C17H15BrClNO/c1-20-15-8-4-13(10-12(15)5-9-16(20)21)17(19)11-2-6-14(18)7-3-11/h2-4,6-8,10,17H,5,9H2,1H3
InChIKeyPTYJIWUHYWRZBP-UHFFFAOYSA-N
XLogP4.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-bromofuran-2-yl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 63107454
6-[(2-bromofuran-3-yl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 106855636
6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 107964798
6-[chloro-(3-chlorothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 80641053
6-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 63106324
5-[chloro-(4-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61083787
6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63107266
6-(1-amino-2-chloroethyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116937542
6-(4-bromobenzoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63096081
6-(1-chloropentyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 55177038
1-methyl-6-[1-(methylamino)ethyl]-3,4-dihydroquinolin-2-one
CID 63105201
6-(1-amino-2-methylpropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63105964

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 63105040) is 6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(C(Cl)c3ccc(Br)cc3)ccc21.
What is the InChIKey of 6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is PTYJIWUHYWRZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO/c1-20-15-8-4-13(10-12(15)5-9-16(20)21)17(19)11-2-6-14(18)7-3-11/h2-4,6-8,10,17H,5,9H2,1H3.
What are the key properties of 6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one?
6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 364.67 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 63105040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).