3-heptan-3-ylpyrazine-2-carboxylic acid

C12H18N2O2 — CID 175963693

IUPAC3-heptan-3-ylpyrazine-2-carboxylic acid
SMILESCCCCC(CC)c1nccnc1C(=O)O
InChIInChI=1S/C12H18N2O2/c1-3-5-6-9(4-2)10-11(12(15)16)14-8-7-13-10/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeySJZJDUKTEAEPFE-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.86
Rot. Bonds6

About 3-heptan-3-ylpyrazine-2-carboxylic acid

3-heptan-3-ylpyrazine-2-carboxylic acid (PubChem CID 175963693) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-heptan-3-ylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-heptan-3-ylpyrazine-2-carboxylic acid
PubChem CID175963693
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-heptan-3-ylpyrazine-2-carboxylic acid
SMILESCCCCC(CC)c1nccnc1C(=O)O
InChIInChI=1S/C12H18N2O2/c1-3-5-6-9(4-2)10-11(12(15)16)14-8-7-13-10/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeySJZJDUKTEAEPFE-UHFFFAOYSA-N
XLogP2.86
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hexan-2-ylamino)pyrazine-2-carboxylic acid
CID 62711324
3-octan-2-yloxypyrazine-2-carboxylic acid
CID 55107810
2-methyl-3-octan-4-ylpyrazine
CID 144869525
3-butan-2-ylsulfanylpyrazine-2-carboxylic acid
CID 62701941
palladium;pyrazine-2,3-dicarboxylic acid
CID 174785540
3-[methyl(pentan-3-yl)amino]pyrazine-2-carboxylic acid
CID 62701319
2-methyl-3-tridecan-7-ylpyrazine
CID 129212900
ethyl 3-decan-3-yl-5-methylpyrazine-2-carboxylate
CID 175867783
2-(2-ethylhexylcarbamoyl)pyridine-3-carboxylic acid
CID 63614926
2-[(3R)-heptan-3-yl]-1H-imidazole
CID 129190322
3-(octan-4-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 106020390
6-heptan-3-yl-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
CID 69457785

Frequently Asked Questions

What is the IUPAC name of 3-heptan-3-ylpyrazine-2-carboxylic acid?
The IUPAC name of 3-heptan-3-ylpyrazine-2-carboxylic acid (CID 175963693) is 3-heptan-3-ylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-heptan-3-ylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-heptan-3-ylpyrazine-2-carboxylic acid is CCCCC(CC)c1nccnc1C(=O)O.
What is the InChIKey of 3-heptan-3-ylpyrazine-2-carboxylic acid?
The InChIKey is SJZJDUKTEAEPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-5-6-9(4-2)10-11(12(15)16)14-8-7-13-10/h7-9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-heptan-3-ylpyrazine-2-carboxylic acid?
3-heptan-3-ylpyrazine-2-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-3-ylpyrazine-2-carboxylic acid is sourced from PubChem (CID 175963693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).