2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid

C13H11N3O5 — CID 107342067

IUPAC2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid
SMILESCc1ncc(Oc2cccc([N+](=O)[O-])c2C(=O)O)nc1C
InChIInChI=1S/C13H11N3O5/c1-7-8(2)15-11(6-14-7)21-10-5-3-4-9(16(19)20)12(10)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyUGOKFETZMWWIFD-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.49
Rot. Bonds4

About 2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid

2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid (PubChem CID 107342067) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid
PubChem CID107342067
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid
SMILESCc1ncc(Oc2cccc([N+](=O)[O-])c2C(=O)O)nc1C
InChIInChI=1S/C13H11N3O5/c1-7-8(2)15-11(6-14-7)21-10-5-3-4-9(16(19)20)12(10)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyUGOKFETZMWWIFD-UHFFFAOYSA-N
XLogP2.49
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
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-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid
CID 107342029
2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342080
2-[(3-methoxy-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342033
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid
CID 107341162
2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342012
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341180
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-cyclohexyloxy-6-nitrobenzoic acid
CID 107341200

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid?
The IUPAC name of 2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid (CID 107342067) is 2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid.
What is the SMILES notation for 2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid?
The canonical SMILES for 2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid is Cc1ncc(Oc2cccc([N+](=O)[O-])c2C(=O)O)nc1C.
What is the InChIKey of 2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid?
The InChIKey is UGOKFETZMWWIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-7-8(2)15-11(6-14-7)21-10-5-3-4-9(16(19)20)12(10)13(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid?
2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid is sourced from PubChem (CID 107342067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).