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

C21H13N3O4 — CID 1115482

IUPAC(4-quinoxalin-2-ylphenyl) 3-nitrobenzoate
SMILESO=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H13N3O4/c25-21(15-4-3-5-16(12-15)24(26)27)28-17-10-8-14(9-11-17)20-13-22-18-6-1-2-7-19(18)23-20/h1-13H
InChIKeyXDDLRLMPFMCLIV-UHFFFAOYSA-N
MW371.35 g/mol
LogP4.42
Rot. Bonds4

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

(4-quinoxalin-2-ylphenyl) 3-nitrobenzoate (PubChem CID 1115482) has the molecular formula C21H13N3O4 and a molecular weight of 371.35 g/mol. Its IUPAC name is (4-quinoxalin-2-ylphenyl) 3-nitrobenzoate.

Molecular Properties

Compound Name(4-quinoxalin-2-ylphenyl) 3-nitrobenzoate
PubChem CID1115482
Molecular FormulaC21H13N3O4
Molecular Weight371.35 g/mol
Exact Mass371.09
IUPAC Name(4-quinoxalin-2-ylphenyl) 3-nitrobenzoate
SMILESO=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H13N3O4/c25-21(15-4-3-5-16(12-15)24(26)27)28-17-10-8-14(9-11-17)20-13-22-18-6-1-2-7-19(18)23-20/h1-13H
InChIKeyXDDLRLMPFMCLIV-UHFFFAOYSA-N
XLogP4.42
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.42
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-Nitrophenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate
CID 1124656
4-(2-Quinoxalinyl)phenyl propionate
CID 768876
6-Quinoxalinecarboxylic acid phenyl ester
CID 645032
Quinolin-8-yl 3-nitrobenzoate
CID 687298
4-Chloro-3-nitro-benzoic acid 4-quinoxalin-2-yl-phenyl ester
CID 1081993
Quinoxaline-6-carboxylic acid m-tolyl ester
CID 1129974
4-(2-Quinoxalinyl)phenyl 2-methyl-3-nitrobenzoate
CID 1321249
4-(2-Quinoxalinyl)phenyl 2-chloro-5-nitrobenzoate
CID 1336889
2-[4-(4-Fluorophenoxy)-3-nitrophenyl]quinoxaline
CID 1421238
Quinolin-8-yl 2-methyl-3-nitrobenzoate
CID 692244
4-Chlorophenyl 6-quinoxalinecarboxylate
CID 900189
(E)-1-(4-methoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one
CID 30896378

Frequently Asked Questions

What is the IUPAC name of (4-quinoxalin-2-ylphenyl) 3-nitrobenzoate?
The IUPAC name of (4-quinoxalin-2-ylphenyl) 3-nitrobenzoate (CID 1115482) is (4-quinoxalin-2-ylphenyl) 3-nitrobenzoate.
What is the SMILES notation for (4-quinoxalin-2-ylphenyl) 3-nitrobenzoate?
The canonical SMILES for (4-quinoxalin-2-ylphenyl) 3-nitrobenzoate is O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4-quinoxalin-2-ylphenyl) 3-nitrobenzoate?
The InChIKey is XDDLRLMPFMCLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O4/c25-21(15-4-3-5-16(12-15)24(26)27)28-17-10-8-14(9-11-17)20-13-22-18-6-1-2-7-19(18)23-20/h1-13H.
What are the key properties of (4-quinoxalin-2-ylphenyl) 3-nitrobenzoate?
(4-quinoxalin-2-ylphenyl) 3-nitrobenzoate has a molecular weight of 371.35 g/mol, XLogP of 4.42, 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) 3-nitrobenzoate is sourced from PubChem (CID 1115482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).