1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid

C12H15ClN2O2 — CID 23461978

IUPAC1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cnc(Cl)cn2)CCCCC1
InChIInChI=1S/C12H15ClN2O2/c13-10-8-14-9(7-15-10)6-12(11(16)17)4-2-1-3-5-12/h7-8H,1-6H2,(H,16,17)
InChIKeyOYSSQBDPAHTRDL-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.71
Rot. Bonds3

About 1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid

1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 23461978) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID23461978
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cnc(Cl)cn2)CCCCC1
InChIInChI=1S/C12H15ClN2O2/c13-10-8-14-9(7-15-10)6-12(11(16)17)4-2-1-3-5-12/h7-8H,1-6H2,(H,16,17)
InChIKeyOYSSQBDPAHTRDL-UHFFFAOYSA-N
XLogP2.71
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid (CID 23461978) is 1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(Cc2cnc(Cl)cn2)CCCCC1.
What is the InChIKey of 1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OYSSQBDPAHTRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-10-8-14-9(7-15-10)6-12(11(16)17)4-2-1-3-5-12/h7-8H,1-6H2,(H,16,17).
What are the key properties of 1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 254.72 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloropyrazin-2-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23461978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).