5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane

C21H27BrCl4N4 — CID 158029898

IUPAC5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane
SMILESCc1nc2c(nc1C)C(Br)CCC2.Cc1nc2c(nc1C)CCCC2.ClC(Cl)(Cl)Cl
InChIInChI=1S/C10H13BrN2.C10H14N2.CCl4/c1-6-7(2)13-10-8(11)4-3-5-9(10)12-6;1-7-8(2)12-10-6-4-3-5-9(10)11-7;2-1(3,4)5/h8H,3-5H2,1-2H3;3-6H2,1-2H3;
InChIKeyFHBATLUOQNFEHN-UHFFFAOYSA-N
MW557.19 g/mol
LogP7.39
Rot. Bonds

About 5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane

5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane (PubChem CID 158029898) has the molecular formula C21H27BrCl4N4 and a molecular weight of 557.19 g/mol. Its IUPAC name is 5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane.

Molecular Properties

Compound Name5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane
PubChem CID158029898
Molecular FormulaC21H27BrCl4N4
Molecular Weight557.19 g/mol
Exact Mass554.02
IUPAC Name5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane
SMILESCc1nc2c(nc1C)C(Br)CCC2.Cc1nc2c(nc1C)CCCC2.ClC(Cl)(Cl)Cl
InChIInChI=1S/C10H13BrN2.C10H14N2.CCl4/c1-6-7(2)13-10-8(11)4-3-5-9(10)12-6;1-7-8(2)12-10-6-4-3-5-9(10)11-7;2-1(3,4)5/h8H,3-5H2,1-2H3;3-6H2,1-2H3;
InChIKeyFHBATLUOQNFEHN-UHFFFAOYSA-N
XLogP7.39
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.19
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 89168297
CID 89168297
2,3,5-trimethyl-6,7-dihydro-5H-cyclopenta[b]pyrazine
CID 6429277
3,5-dimethyl-2-propyl-5,6,7,8-tetrahydroquinoxaline
CID 143063262
2-methyl-3-propan-2-yl-5,6,7,8-tetrahydroquinoxaline
CID 129153906
3-methyl-5,6,7,8-tetrahydroquinoxaline-2-carboxylic acid
CID 10330209
2-chloro-5-methyl-5,6,7,8-tetrahydroquinoxaline
CID 21036673
2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene
CID 15156626
7,8-dimethyl-1,2,3,4-tetrahydrophenazine
CID 2813351
9-[3-[(2-methylpropan-2-yl)oxy]propyl]-1,2,3,4,5,6,7,8-octahydroacridin-4-ol
CID 10041540
1-bromo-5-fluoro-7,8-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 130892688
tert-butyl (1R)-5,6-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-2-carboxylate
CID 178110183
ethane;4-ethoxy-2,3-dimethyl-5,6,7,8-tetrahydroquinoline
CID 145341641

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane?
The IUPAC name of 5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane (CID 158029898) is 5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane.
What is the SMILES notation for 5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane?
The canonical SMILES for 5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane is Cc1nc2c(nc1C)C(Br)CCC2.Cc1nc2c(nc1C)CCCC2.ClC(Cl)(Cl)Cl.
What is the InChIKey of 5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane?
The InChIKey is FHBATLUOQNFEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2.C10H14N2.CCl4/c1-6-7(2)13-10-8(11)4-3-5-9(10)12-6;1-7-8(2)12-10-6-4-3-5-9(10)11-7;2-1(3,4)5/h8H,3-5H2,1-2H3;3-6H2,1-2H3;.
What are the key properties of 5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane?
5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane has a molecular weight of 557.19 g/mol, XLogP of 7.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;2,3-dimethyl-5,6,7,8-tetrahydroquinoxaline;tetrachloromethane is sourced from PubChem (CID 158029898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).