1,4-di(pyrazin-2-yl)butane-2,3-dione

C12H10N4O2 — CID 57316761

IUPAC1,4-di(pyrazin-2-yl)butane-2,3-dione
SMILESO=C(Cc1cnccn1)C(=O)Cc1cnccn1
InChIInChI=1S/C12H10N4O2/c17-11(5-9-7-13-1-3-15-9)12(18)6-10-8-14-2-4-16-10/h1-4,7-8H,5-6H2
InChIKeyFWJJLCIGRSSIDU-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.19
Rot. Bonds5

About 1,4-di(pyrazin-2-yl)butane-2,3-dione

1,4-di(pyrazin-2-yl)butane-2,3-dione (PubChem CID 57316761) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1,4-di(pyrazin-2-yl)butane-2,3-dione.

Molecular Properties

Compound Name1,4-di(pyrazin-2-yl)butane-2,3-dione
PubChem CID57316761
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name1,4-di(pyrazin-2-yl)butane-2,3-dione
SMILESO=C(Cc1cnccn1)C(=O)Cc1cnccn1
InChIInChI=1S/C12H10N4O2/c17-11(5-9-7-13-1-3-15-9)12(18)6-10-8-14-2-4-16-10/h1-4,7-8H,5-6H2
InChIKeyFWJJLCIGRSSIDU-UHFFFAOYSA-N
XLogP0.19
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-pyrazin-2-ylacetic acid
CID 19797048
2-pyrazin-2-yl-1-pyridin-2-ylethanone
CID 3739313
O-methyl 2-pyrazin-2-ylethanethioate
CID 87853885
1-(4-methylsulfanylphenyl)-2-pyrazin-2-ylethanone
CID 116832739
5-pyrazin-2-ylpentanoic acid
CID 22934386
2-(iodomethyl)pyrazine
CID 21189711
2-oxo-N-(pyrazin-2-ylmethyl)acetamide
CID 90048439
(2S)-2-amino-3-pyrazin-2-ylpropanoic acid;hydrochloride
CID 178184520
1-pyrazin-2-ylhexan-3-one
CID 64504751
8-pyrazin-2-yloctanoic acid
CID 67107978
2-amino-2-methyl-3-pyrazin-2-ylpropanoic acid
CID 130039613
(2,3-dichlorophenyl) 2-pyrazin-2-ylacetate
CID 174964447

Frequently Asked Questions

What is the IUPAC name of 1,4-di(pyrazin-2-yl)butane-2,3-dione?
The IUPAC name of 1,4-di(pyrazin-2-yl)butane-2,3-dione (CID 57316761) is 1,4-di(pyrazin-2-yl)butane-2,3-dione.
What is the SMILES notation for 1,4-di(pyrazin-2-yl)butane-2,3-dione?
The canonical SMILES for 1,4-di(pyrazin-2-yl)butane-2,3-dione is O=C(Cc1cnccn1)C(=O)Cc1cnccn1.
What is the InChIKey of 1,4-di(pyrazin-2-yl)butane-2,3-dione?
The InChIKey is FWJJLCIGRSSIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c17-11(5-9-7-13-1-3-15-9)12(18)6-10-8-14-2-4-16-10/h1-4,7-8H,5-6H2.
What are the key properties of 1,4-di(pyrazin-2-yl)butane-2,3-dione?
1,4-di(pyrazin-2-yl)butane-2,3-dione has a molecular weight of 242.24 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(pyrazin-2-yl)butane-2,3-dione is sourced from PubChem (CID 57316761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).