7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine

C20H21BrClN3 — CID 137105166

IUPAC7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESClc1cccc(C/N=C2\Nc3cc(Br)ccc3NC23CCCCC3)c1
InChIInChI=1S/C20H21BrClN3/c21-15-7-8-17-18(12-15)24-19(20(25-17)9-2-1-3-10-20)23-13-14-5-4-6-16(22)11-14/h4-8,11-12,25H,1-3,9-10,13H2,(H,23,24)
InChIKeyWOGRFXYCLCYCFR-UHFFFAOYSA-N
MW418.77 g/mol
LogP6.24
Rot. Bonds2

About 7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine

7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (PubChem CID 137105166) has the molecular formula C20H21BrClN3 and a molecular weight of 418.77 g/mol. Its IUPAC name is 7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound Name7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
PubChem CID137105166
Molecular FormulaC20H21BrClN3
Molecular Weight418.77 g/mol
Exact Mass417.06
IUPAC Name7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESClc1cccc(C/N=C2\Nc3cc(Br)ccc3NC23CCCCC3)c1
InChIInChI=1S/C20H21BrClN3/c21-15-7-8-17-18(12-15)24-19(20(25-17)9-2-1-3-10-20)23-13-14-5-4-6-16(22)11-14/h4-8,11-12,25H,1-3,9-10,13H2,(H,23,24)
InChIKeyWOGRFXYCLCYCFR-UHFFFAOYSA-N
XLogP6.24
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.77
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The IUPAC name of 7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (CID 137105166) is 7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for 7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for 7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is Clc1cccc(C/N=C2\Nc3cc(Br)ccc3NC23CCCCC3)c1.
What is the InChIKey of 7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The InChIKey is WOGRFXYCLCYCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3/c21-15-7-8-17-18(12-15)24-19(20(25-17)9-2-1-3-10-20)23-13-14-5-4-6-16(22)11-14/h4-8,11-12,25H,1-3,9-10,13H2,(H,23,24).
What are the key properties of 7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine has a molecular weight of 418.77 g/mol, XLogP of 6.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 137105166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).