7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C11H12ClN3O2 — CID 114335453

IUPAC7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2c1cncc(Cl)n1
InChIInChI=1S/C11H12ClN3O2/c12-9-4-13-5-10(14-9)15-6-1-2-8(15)7(3-6)11(16)17/h4-8H,1-3H2,(H,16,17)
InChIKeyDMLFLMJCPRESPA-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.57
Rot. Bonds2

About 7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 114335453) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID114335453
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2c1cncc(Cl)n1
InChIInChI=1S/C11H12ClN3O2/c12-9-4-13-5-10(14-9)15-6-1-2-8(15)7(3-6)11(16)17/h4-8H,1-3H2,(H,16,17)
InChIKeyDMLFLMJCPRESPA-UHFFFAOYSA-N
XLogP1.57
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 114335453) is 7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2c1cncc(Cl)n1.
What is the InChIKey of 7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DMLFLMJCPRESPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c12-9-4-13-5-10(14-9)15-6-1-2-8(15)7(3-6)11(16)17/h4-8H,1-3H2,(H,16,17).
What are the key properties of 7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 253.69 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 114335453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).