methyl 3-nitro-5-quinoxalin-2-ylbenzoate

C16H11N3O4 — CID 140893610

IUPACmethyl 3-nitro-5-quinoxalin-2-ylbenzoate
SMILESCOC(=O)c1cc(-c2cnc3ccccc3n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11N3O4/c1-23-16(20)11-6-10(7-12(8-11)19(21)22)15-9-17-13-4-2-3-5-14(13)18-15/h2-9H,1H3
InChIKeyOFEBFIVOJCPWAF-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.99
Rot. Bonds3

About methyl 3-nitro-5-quinoxalin-2-ylbenzoate

methyl 3-nitro-5-quinoxalin-2-ylbenzoate (PubChem CID 140893610) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is methyl 3-nitro-5-quinoxalin-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-quinoxalin-2-ylbenzoate
PubChem CID140893610
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Namemethyl 3-nitro-5-quinoxalin-2-ylbenzoate
SMILESCOC(=O)c1cc(-c2cnc3ccccc3n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11N3O4/c1-23-16(20)11-6-10(7-12(8-11)19(21)22)15-9-17-13-4-2-3-5-14(13)18-15/h2-9H,1H3
InChIKeyOFEBFIVOJCPWAF-UHFFFAOYSA-N
XLogP2.99
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.99
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'}

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Related Compounds

2-methoxy-6-nitro-4-quinoxalin-2-ylphenol
CID 135665324
[2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate
CID 23764902
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate
CID 115512519
methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 159444376
2-(3,5-dimethoxyphenyl)quinoxaline
CID 102112241
methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate
CID 167798872
4-methyl-N-(2-methyl-5-quinoxalin-2-ylphenyl)-3-nitrobenzamide
CID 2990029
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
CID 9372535
methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
CID 115512405

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-quinoxalin-2-ylbenzoate?
The IUPAC name of methyl 3-nitro-5-quinoxalin-2-ylbenzoate (CID 140893610) is methyl 3-nitro-5-quinoxalin-2-ylbenzoate.
What is the SMILES notation for methyl 3-nitro-5-quinoxalin-2-ylbenzoate?
The canonical SMILES for methyl 3-nitro-5-quinoxalin-2-ylbenzoate is COC(=O)c1cc(-c2cnc3ccccc3n2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-quinoxalin-2-ylbenzoate?
The InChIKey is OFEBFIVOJCPWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c1-23-16(20)11-6-10(7-12(8-11)19(21)22)15-9-17-13-4-2-3-5-14(13)18-15/h2-9H,1H3.
What are the key properties of methyl 3-nitro-5-quinoxalin-2-ylbenzoate?
methyl 3-nitro-5-quinoxalin-2-ylbenzoate has a molecular weight of 309.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-quinoxalin-2-ylbenzoate is sourced from PubChem (CID 140893610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).