6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione

C13H8BrClN2O2S — CID 107964474

IUPAC6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(C(Cl)c3csc(Br)c3)cc2[nH]c1=O
InChIInChI=1S/C13H8BrClN2O2S/c14-10-4-7(5-20-10)11(15)6-1-2-8-9(3-6)17-13(19)12(18)16-8/h1-5,11H,(H,16,18)(H,17,19)
InChIKeySLOWKFPHPDBFCQ-UHFFFAOYSA-N
MW371.64 g/mol
LogP3.37
Rot. Bonds2

About 6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione

6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 107964474) has the molecular formula C13H8BrClN2O2S and a molecular weight of 371.64 g/mol. Its IUPAC name is 6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID107964474
Molecular FormulaC13H8BrClN2O2S
Molecular Weight371.64 g/mol
Exact Mass369.92
IUPAC Name6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(C(Cl)c3csc(Br)c3)cc2[nH]c1=O
InChIInChI=1S/C13H8BrClN2O2S/c14-10-4-7(5-20-10)11(15)6-1-2-8-9(3-6)17-13(19)12(18)16-8/h1-5,11H,(H,16,18)(H,17,19)
InChIKeySLOWKFPHPDBFCQ-UHFFFAOYSA-N
XLogP3.37
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.64
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 107980822
5-[(5-bromofuran-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
CID 61085785
2-bromo-4-[chloro(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]thiophene
CID 114021592
2-bromo-4-[chloro(2,3-dihydro-1H-inden-5-yl)methyl]thiophene
CID 107964507
2-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]thiophene
CID 107964882
5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one
CID 107964767
6-[chloro-(2-iodophenyl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 61085146
7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107964552
2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene
CID 107964491
6-[amino-(5-bromothiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 43464018
2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene
CID 107964496
6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 61098507

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione (CID 107964474) is 6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2ccc(C(Cl)c3csc(Br)c3)cc2[nH]c1=O.
What is the InChIKey of 6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is SLOWKFPHPDBFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O2S/c14-10-4-7(5-20-10)11(15)6-1-2-8-9(3-6)17-13(19)12(18)16-8/h1-5,11H,(H,16,18)(H,17,19).
What are the key properties of 6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione?
6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 371.64 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromothiophen-3-yl)-chloromethyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 107964474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).