2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol

C27H19BrN4O — CID 136649885

IUPAC2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol
SMILESNc1c(/N=C/c2cc(Br)ccc2O)ccc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C27H19BrN4O/c28-20-11-14-23(33)19(15-20)16-30-21-12-13-22-27(24(21)29)32-26(18-9-5-2-6-10-18)25(31-22)17-7-3-1-4-8-17/h1-16,33H,29H2/b30-16+
InChIKeyZPTZPHUAXIMPBC-OKCVXOCRSA-N
MW495.38 g/mol
LogP6.76
Rot. Bonds4

About 2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol

2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol (PubChem CID 136649885) has the molecular formula C27H19BrN4O and a molecular weight of 495.38 g/mol. Its IUPAC name is 2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol
PubChem CID136649885
Molecular FormulaC27H19BrN4O
Molecular Weight495.38 g/mol
Exact Mass494.07
IUPAC Name2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol
SMILESNc1c(/N=C/c2cc(Br)ccc2O)ccc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C27H19BrN4O/c28-20-11-14-23(33)19(15-20)16-30-21-12-13-22-27(24(21)29)32-26(18-9-5-2-6-10-18)25(31-22)17-7-3-1-4-8-17/h1-16,33H,29H2/b30-16+
InChIKeyZPTZPHUAXIMPBC-OKCVXOCRSA-N
XLogP6.76
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.38
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol?
The IUPAC name of 2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol (CID 136649885) is 2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol.
What is the SMILES notation for 2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol?
The canonical SMILES for 2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol is Nc1c(/N=C/c2cc(Br)ccc2O)ccc2nc(-c3ccccc3)c(-c3ccccc3)nc12.
What is the InChIKey of 2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol?
The InChIKey is ZPTZPHUAXIMPBC-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H19BrN4O/c28-20-11-14-23(33)19(15-20)16-30-21-12-13-22-27(24(21)29)32-26(18-9-5-2-6-10-18)25(31-22)17-7-3-1-4-8-17/h1-16,33H,29H2/b30-16+.
What are the key properties of 2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol?
2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol has a molecular weight of 495.38 g/mol, XLogP of 6.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2,3-diphenylquinoxalin-6-yl)iminomethyl]-4-bromophenol is sourced from PubChem (CID 136649885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).