1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione

C15H13ClN2O2 — CID 163349730

IUPAC1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione
SMILESCC#CCn1ccn(Cc2cccc(Cl)c2)c(=O)c1=O
InChIInChI=1S/C15H13ClN2O2/c1-2-3-7-17-8-9-18(15(20)14(17)19)11-12-5-4-6-13(16)10-12/h4-6,8-10H,7,11H2,1H3
InChIKeyRLWNZNAURFTFMR-UHFFFAOYSA-N
MW288.73 g/mol
LogP1.74
Rot. Bonds3

About 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione

1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione (PubChem CID 163349730) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione
PubChem CID163349730
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione
SMILESCC#CCn1ccn(Cc2cccc(Cl)c2)c(=O)c1=O
InChIInChI=1S/C15H13ClN2O2/c1-2-3-7-17-8-9-18(15(20)14(17)19)11-12-5-4-6-13(16)10-12/h4-6,8-10H,7,11H2,1H3
InChIKeyRLWNZNAURFTFMR-UHFFFAOYSA-N
XLogP1.74
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione?
The IUPAC name of 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione (CID 163349730) is 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione?
The canonical SMILES for 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione is CC#CCn1ccn(Cc2cccc(Cl)c2)c(=O)c1=O.
What is the InChIKey of 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione?
The InChIKey is RLWNZNAURFTFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-2-3-7-17-8-9-18(15(20)14(17)19)11-12-5-4-6-13(16)10-12/h4-6,8-10H,7,11H2,1H3.
What are the key properties of 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione?
1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione has a molecular weight of 288.73 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione is sourced from PubChem (CID 163349730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).