1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid

C14H14N2O8 — CID 57123506

IUPAC1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)Cc1nc(CC(=O)O)c(C2(C(=O)O)CC2)nc1CC(=O)O
InChIInChI=1S/C14H14N2O8/c17-9(18)3-6-7(4-10(19)20)16-12(8(15-6)5-11(21)22)14(1-2-14)13(23)24/h1-5H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyGQVATFPOIJCNGK-UHFFFAOYSA-N
MW338.27 g/mol
LogP-0.53
Rot. Bonds8

About 1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid

1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 57123506) has the molecular formula C14H14N2O8 and a molecular weight of 338.27 g/mol. Its IUPAC name is 1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid
PubChem CID57123506
Molecular FormulaC14H14N2O8
Molecular Weight338.27 g/mol
Exact Mass338.08
IUPAC Name1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)Cc1nc(CC(=O)O)c(C2(C(=O)O)CC2)nc1CC(=O)O
InChIInChI=1S/C14H14N2O8/c17-9(18)3-6-7(4-10(19)20)16-12(8(15-6)5-11(21)22)14(1-2-14)13(23)24/h1-5H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyGQVATFPOIJCNGK-UHFFFAOYSA-N
XLogP-0.53
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid (CID 57123506) is 1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid is O=C(O)Cc1nc(CC(=O)O)c(C2(C(=O)O)CC2)nc1CC(=O)O.
What is the InChIKey of 1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is GQVATFPOIJCNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O8/c17-9(18)3-6-7(4-10(19)20)16-12(8(15-6)5-11(21)22)14(1-2-14)13(23)24/h1-5H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid?
1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 338.27 g/mol, XLogP of -0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5,6-tris(carboxymethyl)pyrazin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57123506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).