3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride

C14H6ClN4O11- — CID 19005759

IUPAC3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride
SMILESO=C(O)c1cnc(C(=O)OC(=O)c2ncc(C(=O)O)nc2C(=O)O)c(C(=O)O)n1.[Cl-]
InChIInChI=1S/C14H6N4O11.ClH/c19-9(20)3-1-15-7(5(17-3)11(23)24)13(27)29-14(28)8-6(12(25)26)18-4(2-16-8)10(21)22;/h1-2H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1H/p-1
InChIKeyAJBYIJCVBYLQOY-UHFFFAOYSA-M
MW441.67 g/mol
LogP-3.94
Rot. Bonds6

About 3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride

3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride (PubChem CID 19005759) has the molecular formula C14H6ClN4O11- and a molecular weight of 441.67 g/mol. Its IUPAC name is 3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride.

Molecular Properties

Compound Name3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride
PubChem CID19005759
Molecular FormulaC14H6ClN4O11-
Molecular Weight441.67 g/mol
Exact Mass440.97
IUPAC Name3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride
SMILESO=C(O)c1cnc(C(=O)OC(=O)c2ncc(C(=O)O)nc2C(=O)O)c(C(=O)O)n1.[Cl-]
InChIInChI=1S/C14H6N4O11.ClH/c19-9(20)3-1-15-7(5(17-3)11(23)24)13(27)29-14(28)8-6(12(25)26)18-4(2-16-8)10(21)22;/h1-2H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1H/p-1
InChIKeyAJBYIJCVBYLQOY-UHFFFAOYSA-M
XLogP-3.94
TPSA244.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.67
LogP ≤ 5-3.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid
CID 176556713
3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid
CID 18668118
pyrazine-2,6-dicarboxylic acid
CID 11601391
palladium;pyrazine-2,3-dicarboxylic acid
CID 174785540
5,6-di(propan-2-yl)pyrazine-2-carboxylic acid
CID 22493535
3-amino-5-chloropyrazine-2-carboxylic acid
CID 53418769
5-ethoxy-6-methylpyrazine-2-carboxylic acid
CID 170068148
5-(1-hydroxyethenyl)pyrazine-2-carboxylic acid
CID 121315252
tetrakis(pyrazine-2-carboxylic acid);zirconium
CID 172643699
platinum(2+);bis(pyrazine-2-carboxylic acid);dichloride
CID 54591628
6-propan-2-yloxycarbonylpyrazine-2-carboxylic acid
CID 117212967
6-amino-5-propan-2-ylpyrazine-2-carboxylic acid
CID 130118794

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride?
The IUPAC name of 3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride (CID 19005759) is 3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride.
What is the SMILES notation for 3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride?
The canonical SMILES for 3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride is O=C(O)c1cnc(C(=O)OC(=O)c2ncc(C(=O)O)nc2C(=O)O)c(C(=O)O)n1.[Cl-].
What is the InChIKey of 3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride?
The InChIKey is AJBYIJCVBYLQOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H6N4O11.ClH/c19-9(20)3-1-15-7(5(17-3)11(23)24)13(27)29-14(28)8-6(12(25)26)18-4(2-16-8)10(21)22;/h1-2H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1H/p-1.
What are the key properties of 3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride?
3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride has a molecular weight of 441.67 g/mol, XLogP of -3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride is sourced from PubChem (CID 19005759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).