3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one

C15H10BrClN2O — CID 40543846

IUPAC3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1[C@@H](Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrClN2O/c16-10-7-5-9(6-8-10)13(17)14-15(20)19-12-4-2-1-3-11(12)18-14/h1-8,13H,(H,19,20)/t13-/m0/s1
InChIKeyCZPUOFKLCMAZFV-ZDUSSCGKSA-N
MW349.62 g/mol
LogP4.01
Rot. Bonds2

About 3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one

3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one (PubChem CID 40543846) has the molecular formula C15H10BrClN2O and a molecular weight of 349.62 g/mol. Its IUPAC name is 3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one
PubChem CID40543846
Molecular FormulaC15H10BrClN2O
Molecular Weight349.62 g/mol
Exact Mass347.97
IUPAC Name3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1[C@@H](Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrClN2O/c16-10-7-5-9(6-8-10)13(17)14-15(20)19-12-4-2-1-3-11(12)18-14/h1-8,13H,(H,19,20)/t13-/m0/s1
InChIKeyCZPUOFKLCMAZFV-ZDUSSCGKSA-N
XLogP4.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.62
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoxalin-2-one
CID 175542430
2-(3-oxo-4H-quinoxalin-2-yl)butanoate
CID 57348314
N-(1H-benzimidazol-2-yl)-2-(4-bromophenyl)sulfanylacetamide
CID 2644334
3-(3-bromophenyl)-1H-quinoxalin-2-one
CID 11738152
3-bromo-1H-quinoxalin-2-one;thiophene
CID 175267639
3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one
CID 3524572
2-(1H-benzimidazol-2-ylmethylsulfonyl)-1-(4-bromophenyl)ethanol
CID 11176896
3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one
CID 148978696
3-(3-methylbutan-2-ylamino)-1H-quinoxalin-2-one
CID 177485359
[(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate
CID 27153620
3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one
CID 132601229
tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate
CID 69192485

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one (CID 40543846) is 3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one is O=c1[nH]c2ccccc2nc1[C@@H](Cl)c1ccc(Br)cc1.
What is the InChIKey of 3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one?
The InChIKey is CZPUOFKLCMAZFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H10BrClN2O/c16-10-7-5-9(6-8-10)13(17)14-15(20)19-12-4-2-1-3-11(12)18-14/h1-8,13H,(H,19,20)/t13-/m0/s1.
What are the key properties of 3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one?
3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one has a molecular weight of 349.62 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 40543846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).