ethyl 2-(pyrazine-2-carbonyl)hexanoate

C13H18N2O3 — CID 21329208

IUPACethyl 2-(pyrazine-2-carbonyl)hexanoate
SMILESCCCCC(C(=O)OCC)C(=O)c1cnccn1
InChIInChI=1S/C13H18N2O3/c1-3-5-6-10(13(17)18-4-2)12(16)11-9-14-7-8-15-11/h7-10H,3-6H2,1-2H3
InChIKeyVWDGWJLYDVAVBM-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.03
Rot. Bonds7

About ethyl 2-(pyrazine-2-carbonyl)hexanoate

ethyl 2-(pyrazine-2-carbonyl)hexanoate (PubChem CID 21329208) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 2-(pyrazine-2-carbonyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(pyrazine-2-carbonyl)hexanoate
PubChem CID21329208
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 2-(pyrazine-2-carbonyl)hexanoate
SMILESCCCCC(C(=O)OCC)C(=O)c1cnccn1
InChIInChI=1S/C13H18N2O3/c1-3-5-6-10(13(17)18-4-2)12(16)11-9-14-7-8-15-11/h7-10H,3-6H2,1-2H3
InChIKeyVWDGWJLYDVAVBM-UHFFFAOYSA-N
XLogP2.03
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl pyrazine-2-carboxylate;dihydrochloride
CID 141471889
2-amino-1-pyrazin-2-ylbutan-1-one
CID 116584056
2-(4-chlorophenoxy)-1-pyrazin-2-ylhexan-1-one
CID 86153581
1-sulfanylheptyl pyrazine-2-carboxylate
CID 123593985
2-amino-1-pyrazin-2-ylpropan-1-one
CID 82594837
2-(pyrazine-2-carbonylamino)hexanoic acid
CID 43388148
1-pyrazin-2-ylhexan-1-one
CID 22507174
2-methyl-1-pyrazin-2-ylpropan-1-one
CID 538058
ethyl 2-(2-methylpyrimidine-4-carbonyl)pentanoate
CID 83043436
5-amino-1-pyrazin-2-ylhexan-1-one
CID 116610178
ethyl 2-(3-methylpyridine-4-carbonyl)-5-oxohexanoate
CID 22758257
ethyl 2-carbamoylhexanoate
CID 13444608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(pyrazine-2-carbonyl)hexanoate?
The IUPAC name of ethyl 2-(pyrazine-2-carbonyl)hexanoate (CID 21329208) is ethyl 2-(pyrazine-2-carbonyl)hexanoate.
What is the SMILES notation for ethyl 2-(pyrazine-2-carbonyl)hexanoate?
The canonical SMILES for ethyl 2-(pyrazine-2-carbonyl)hexanoate is CCCCC(C(=O)OCC)C(=O)c1cnccn1.
What is the InChIKey of ethyl 2-(pyrazine-2-carbonyl)hexanoate?
The InChIKey is VWDGWJLYDVAVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-5-6-10(13(17)18-4-2)12(16)11-9-14-7-8-15-11/h7-10H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(pyrazine-2-carbonyl)hexanoate?
ethyl 2-(pyrazine-2-carbonyl)hexanoate has a molecular weight of 250.30 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(pyrazine-2-carbonyl)hexanoate is sourced from PubChem (CID 21329208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).