2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile

C13H11N3O3 — CID 7286816

IUPAC2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
SMILESCOc1ccccc1-n1ccn(CC#N)c(=O)c1=O
InChIInChI=1S/C13H11N3O3/c1-19-11-5-3-2-4-10(11)16-9-8-15(7-6-14)12(17)13(16)18/h2-5,8-9H,7H2,1H3
InChIKeyDRVBZLBBZLJUCX-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.53
Rot. Bonds3

About 2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile

2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile (PubChem CID 7286816) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
PubChem CID7286816
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
SMILESCOc1ccccc1-n1ccn(CC#N)c(=O)c1=O
InChIInChI=1S/C13H11N3O3/c1-19-11-5-3-2-4-10(11)16-9-8-15(7-6-14)12(17)13(16)18/h2-5,8-9H,7H2,1H3
InChIKeyDRVBZLBBZLJUCX-UHFFFAOYSA-N
XLogP0.53
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 7286758
2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
CID 95917501
1-(2-methoxyphenyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 82117382
N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 50928796
2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50928836
1-(2-ethoxyphenyl)-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazine-2,3-dione
CID 51364891
1-(2-methoxyphenyl)-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazine-2,3-dione
CID 51364889
3-(benzylamino)-1-(2-methoxyphenyl)pyrazin-2-one
CID 18591898
2-[3-[(2-methylphenyl)methoxy]-2-oxo-1-pyridinyl]acetonitrile
CID 82143632
1-but-2-ynyl-4-(2,3-dimethylphenyl)pyrazine-2,3-dione
CID 163351440
N-(5-chloro-2-methoxyphenyl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 50928900
1-(2-ethoxyphenyl)-4-[2-(4-fluorophenyl)-2-oxoethyl]pyrazine-2,3-dione
CID 30565239

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile (CID 7286816) is 2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile is COc1ccccc1-n1ccn(CC#N)c(=O)c1=O.
What is the InChIKey of 2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
The InChIKey is DRVBZLBBZLJUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-19-11-5-3-2-4-10(11)16-9-8-15(7-6-14)12(17)13(16)18/h2-5,8-9H,7H2,1H3.
What are the key properties of 2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile has a molecular weight of 257.25 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile is sourced from PubChem (CID 7286816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).