6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid

C11H6ClN3O5 — CID 66458284

IUPAC6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C11H6ClN3O5/c12-7-3-6(1-2-9(7)15(18)19)20-10-5-13-4-8(14-10)11(16)17/h1-5H,(H,16,17)
InChIKeyMWHHMSJHLBVWED-UHFFFAOYSA-N
MW295.64 g/mol
LogP2.53
Rot. Bonds4

About 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid

6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid (PubChem CID 66458284) has the molecular formula C11H6ClN3O5 and a molecular weight of 295.64 g/mol. Its IUPAC name is 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid
PubChem CID66458284
Molecular FormulaC11H6ClN3O5
Molecular Weight295.64 g/mol
Exact Mass295.00
IUPAC Name6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C11H6ClN3O5/c12-7-3-6(1-2-9(7)15(18)19)20-10-5-13-4-8(14-10)11(16)17/h1-5H,(H,16,17)
InChIKeyMWHHMSJHLBVWED-UHFFFAOYSA-N
XLogP2.53
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.64
LogP ≤ 52.53
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

methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66458482
6-(3-chloro-4-nitrophenoxy)pyrazin-2-amine
CID 80647936
4-(3-chloro-4-nitrophenoxy)pyridine-2-carboxylic acid
CID 62111596
6-(5-fluoro-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66458082
methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66457692
6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66455721
6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66457113
2,4-dichloro-6-(3-chloro-4-nitrophenoxy)-1,3,5-triazine
CID 62857419
[3-(3-chloro-4-nitrophenoxy)pyrazol-1-yl] acetate
CID 146291997
2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
CID 4649042
[6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633382
methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate
CID 66457481

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid (CID 66458284) is 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid is O=C(O)c1cncc(Oc2ccc([N+](=O)[O-])c(Cl)c2)n1.
What is the InChIKey of 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid?
The InChIKey is MWHHMSJHLBVWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O5/c12-7-3-6(1-2-9(7)15(18)19)20-10-5-13-4-8(14-10)11(16)17/h1-5H,(H,16,17).
What are the key properties of 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid?
6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid has a molecular weight of 295.64 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 66458284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).