(4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate

C21H12BrN3O4 — CID 2831660

IUPAC(4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate
SMILESO=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C21H12BrN3O4/c22-16-10-7-14(11-20(16)25(27)28)21(26)29-15-8-5-13(6-9-15)19-12-23-17-3-1-2-4-18(17)24-19/h1-12H
InChIKeyNKWSRBQWOHDXLX-UHFFFAOYSA-N
MW450.25 g/mol
LogP5.19
Rot. Bonds4

About (4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate

(4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate (PubChem CID 2831660) has the molecular formula C21H12BrN3O4 and a molecular weight of 450.25 g/mol. Its IUPAC name is (4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name(4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate
PubChem CID2831660
Molecular FormulaC21H12BrN3O4
Molecular Weight450.25 g/mol
Exact Mass449.00
IUPAC Name(4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate
SMILESO=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C21H12BrN3O4/c22-16-10-7-14(11-20(16)25(27)28)21(26)29-15-8-5-13(6-9-15)19-12-23-17-3-1-2-4-18(17)24-19/h1-12H
InChIKeyNKWSRBQWOHDXLX-UHFFFAOYSA-N
XLogP5.19
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.25
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-quinoxalin-2-ylphenyl) 4-methylbenzoate
CID 1115480
[4-[2-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-bromo-3-nitrobenzoate
CID 3092103
[4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate
CID 3092111
4-methyl-N-(2-methyl-5-quinoxalin-2-ylphenyl)-3-nitrobenzamide
CID 2990029
[2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate
CID 23764902
2-methoxy-6-nitro-4-quinoxalin-2-ylphenol
CID 135665324
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
methyl 3-nitro-5-quinoxalin-2-ylbenzoate
CID 140893610
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
2-[4-(4-quinoxalin-2-ylphenoxy)phenyl]quinoxaline
CID 2246096
(4-quinoxalin-2-ylphenyl) (E)-3-phenylprop-2-enoate
CID 1254915
2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate
CID 7363276

Frequently Asked Questions

What is the IUPAC name of (4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate?
The IUPAC name of (4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate (CID 2831660) is (4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate.
What is the SMILES notation for (4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate?
The canonical SMILES for (4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate is O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate?
The InChIKey is NKWSRBQWOHDXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN3O4/c22-16-10-7-14(11-20(16)25(27)28)21(26)29-15-8-5-13(6-9-15)19-12-23-17-3-1-2-4-18(17)24-19/h1-12H.
What are the key properties of (4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate?
(4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate has a molecular weight of 450.25 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-quinoxalin-2-ylphenyl) 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 2831660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).