sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid

C13H11N2NaO3 — CID 175726344

IUPACsodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid
SMILESCc1ccccc1[C-]=O.O=C(O)c1cnccn1.[Na+]
InChIInChI=1S/C8H7O.C5H4N2O2.Na/c1-7-4-2-3-5-8(7)6-9;8-5(9)4-3-6-1-2-7-4;/h2-5H,1H3;1-3H,(H,8,9);/q-1;;+1
InChIKeyFCJUCHDDXWSKIH-UHFFFAOYSA-N
MW266.23 g/mol
LogP-1.37
Rot. Bonds2

About sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid

sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid (PubChem CID 175726344) has the molecular formula C13H11N2NaO3 and a molecular weight of 266.23 g/mol. Its IUPAC name is sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid.

Molecular Properties

Compound Namesodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid
PubChem CID175726344
Molecular FormulaC13H11N2NaO3
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Namesodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid
SMILESCc1ccccc1[C-]=O.O=C(O)c1cnccn1.[Na+]
InChIInChI=1S/C8H7O.C5H4N2O2.Na/c1-7-4-2-3-5-8(7)6-9;8-5(9)4-3-6-1-2-7-4;/h2-5H,1H3;1-3H,(H,8,9);/q-1;;+1
InChIKeyFCJUCHDDXWSKIH-UHFFFAOYSA-N
XLogP-1.37
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

platinum(2+);bis(pyrazine-2-carboxylic acid);dichloride
CID 54591628
tetrakis(pyrazine-2-carboxylic acid);zirconium
CID 172643699
potassium;hydride;pyrazine-2-carboxylic acid
CID 174693780
N'-(2-methylbenzoyl)pyrazine-2-carbohydrazide
CID 793891
sodium;pyridine-2-carboxylic acid;hydroxide
CID 162223571
gadolinium;pyridine-2-carboxylic acid
CID 175231422
N-(2-methoxy-6-methylphenyl)-1-phenyl-1-pyrazin-2-ylmethanimine
CID 90458794
pyrazin-2-yl(pyridin-2-yl)methanone
CID 22931525
N-(2,3-dimethylphenyl)pyrazine-2-carboxamide
CID 694797
imidazol-3-ide;pyrazine-2-carboxylic acid
CID 86739965
hafnium;pyridine-2-carboxylic acid
CID 175130925
CID 175246691
CID 175246691

Frequently Asked Questions

What is the IUPAC name of sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid?
The IUPAC name of sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid (CID 175726344) is sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid.
What is the SMILES notation for sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid?
The canonical SMILES for sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid is Cc1ccccc1[C-]=O.O=C(O)c1cnccn1.[Na+].
What is the InChIKey of sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid?
The InChIKey is FCJUCHDDXWSKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7O.C5H4N2O2.Na/c1-7-4-2-3-5-8(7)6-9;8-5(9)4-3-6-1-2-7-4;/h2-5H,1H3;1-3H,(H,8,9);/q-1;;+1.
What are the key properties of sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid?
sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid has a molecular weight of 266.23 g/mol, XLogP of -1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2-methylphenyl)methanone;pyrazine-2-carboxylic acid is sourced from PubChem (CID 175726344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).