methyl 2-nitro-5-quinoxalin-2-yloxybenzoate

C16H11N3O5 — CID 154748559

IUPACmethyl 2-nitro-5-quinoxalin-2-yloxybenzoate
SMILESCOC(=O)c1cc(Oc2cnc3ccccc3n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O5/c1-23-16(20)11-8-10(6-7-14(11)19(21)22)24-15-9-17-12-4-2-3-5-13(12)18-15/h2-9H,1H3
InChIKeyBJRPDHBNUICUNQ-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-nitro-5-quinoxalin-2-yloxybenzoate

methyl 2-nitro-5-quinoxalin-2-yloxybenzoate (PubChem CID 154748559) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is methyl 2-nitro-5-quinoxalin-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-quinoxalin-2-yloxybenzoate
PubChem CID154748559
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Namemethyl 2-nitro-5-quinoxalin-2-yloxybenzoate
SMILESCOC(=O)c1cc(Oc2cnc3ccccc3n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O5/c1-23-16(20)11-8-10(6-7-14(11)19(21)22)24-15-9-17-12-4-2-3-5-13(12)18-15/h2-9H,1H3
InChIKeyBJRPDHBNUICUNQ-UHFFFAOYSA-N
XLogP3.12
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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CID 12922678
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methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66458482
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate
CID 177325757
methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
CID 133302543
N-(4-quinoxalin-2-yloxyphenyl)acetamide
CID 1473207
2-fluoro-4-quinoxalin-2-yloxybenzoic acid
CID 107677384
methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate
CID 20519122
5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077766
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid
CID 107077807

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-5-quinoxalin-2-yloxybenzoate?
The IUPAC name of methyl 2-nitro-5-quinoxalin-2-yloxybenzoate (CID 154748559) is methyl 2-nitro-5-quinoxalin-2-yloxybenzoate.
What is the SMILES notation for methyl 2-nitro-5-quinoxalin-2-yloxybenzoate?
The canonical SMILES for methyl 2-nitro-5-quinoxalin-2-yloxybenzoate is COC(=O)c1cc(Oc2cnc3ccccc3n2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-quinoxalin-2-yloxybenzoate?
The InChIKey is BJRPDHBNUICUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c1-23-16(20)11-8-10(6-7-14(11)19(21)22)24-15-9-17-12-4-2-3-5-13(12)18-15/h2-9H,1H3.
What are the key properties of methyl 2-nitro-5-quinoxalin-2-yloxybenzoate?
methyl 2-nitro-5-quinoxalin-2-yloxybenzoate has a molecular weight of 325.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-quinoxalin-2-yloxybenzoate is sourced from PubChem (CID 154748559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).