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

C21H12ClN3O4 — CID 1081993

IUPAC(4-quinoxalin-2-ylphenyl) 4-chloro-3-nitrobenzoate
SMILESO=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H12ClN3O4/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
InChIKeyPJIUDMJOSALMDN-UHFFFAOYSA-N
MW405.80 g/mol
LogP5.08
Rot. Bonds4

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

(4-quinoxalin-2-ylphenyl) 4-chloro-3-nitrobenzoate (PubChem CID 1081993) has the molecular formula C21H12ClN3O4 and a molecular weight of 405.80 g/mol. Its IUPAC name is (4-quinoxalin-2-ylphenyl) 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(4-quinoxalin-2-ylphenyl) 4-chloro-3-nitrobenzoate
PubChem CID1081993
Molecular FormulaC21H12ClN3O4
Molecular Weight405.80 g/mol
Exact Mass405.05
IUPAC Name(4-quinoxalin-2-ylphenyl) 4-chloro-3-nitrobenzoate
SMILESO=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H12ClN3O4/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
InChIKeyPJIUDMJOSALMDN-UHFFFAOYSA-N
XLogP5.08
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.80
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of (4-quinoxalin-2-ylphenyl) 4-chloro-3-nitrobenzoate?
The IUPAC name of (4-quinoxalin-2-ylphenyl) 4-chloro-3-nitrobenzoate (CID 1081993) is (4-quinoxalin-2-ylphenyl) 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (4-quinoxalin-2-ylphenyl) 4-chloro-3-nitrobenzoate?
The canonical SMILES for (4-quinoxalin-2-ylphenyl) 4-chloro-3-nitrobenzoate is O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-quinoxalin-2-ylphenyl) 4-chloro-3-nitrobenzoate?
The InChIKey is PJIUDMJOSALMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O4/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-chloro-3-nitrobenzoate?
(4-quinoxalin-2-ylphenyl) 4-chloro-3-nitrobenzoate has a molecular weight of 405.80 g/mol, XLogP of 5.08, 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-chloro-3-nitrobenzoate is sourced from PubChem (CID 1081993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).