5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid

C12H9N3O6 — CID 107077887

IUPAC5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid
SMILESCn1ccnc(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)c1=O
InChIInChI=1S/C12H9N3O6/c1-14-5-4-13-10(11(14)16)21-7-2-3-9(15(19)20)8(6-7)12(17)18/h2-6H,1H3,(H,17,18)
InChIKeyDBSXJHIEWVWNRD-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.18
Rot. Bonds4

About 5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid

5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid (PubChem CID 107077887) has the molecular formula C12H9N3O6 and a molecular weight of 291.22 g/mol. Its IUPAC name is 5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid
PubChem CID107077887
Molecular FormulaC12H9N3O6
Molecular Weight291.22 g/mol
Exact Mass291.05
IUPAC Name5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid
SMILESCn1ccnc(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)c1=O
InChIInChI=1S/C12H9N3O6/c1-14-5-4-13-10(11(14)16)21-7-2-3-9(15(19)20)8(6-7)12(17)18/h2-6H,1H3,(H,17,18)
InChIKeyDBSXJHIEWVWNRD-UHFFFAOYSA-N
XLogP1.18
TPSA124.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.18
H-Bond Donors ≤ 51
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

5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077810
5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid
CID 107077957
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846
5-chloro-2-(4-methyl-3-oxopyrazin-2-yl)oxybenzoic acid
CID 62940447
5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid
CID 107077807
CID 91046691
CID 91046691
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
5-(3-iodophenoxy)-2-nitrobenzoic acid
CID 43216913
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349
5-(3-fluorophenoxy)-2-nitrobenzoic acid
CID 16795814
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
CID 107077783

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid?
The IUPAC name of 5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid (CID 107077887) is 5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid.
What is the SMILES notation for 5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid?
The canonical SMILES for 5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid is Cn1ccnc(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)c1=O.
What is the InChIKey of 5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid?
The InChIKey is DBSXJHIEWVWNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O6/c1-14-5-4-13-10(11(14)16)21-7-2-3-9(15(19)20)8(6-7)12(17)18/h2-6H,1H3,(H,17,18).
What are the key properties of 5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid?
5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid has a molecular weight of 291.22 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid is sourced from PubChem (CID 107077887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).