1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione

C14H13ClN2O3 — CID 7286917

IUPAC1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione
SMILESC=CCn1ccn(-c2ccc(OC)c(Cl)c2)c(=O)c1=O
InChIInChI=1S/C14H13ClN2O3/c1-3-6-16-7-8-17(14(19)13(16)18)10-4-5-12(20-2)11(15)9-10/h3-5,7-9H,1,6H2,2H3
InChIKeyZXZRKJKSTAJHPR-UHFFFAOYSA-N
MW292.72 g/mol
LogP1.85
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione

1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione (PubChem CID 7286917) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione
PubChem CID7286917
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione
SMILESC=CCn1ccn(-c2ccc(OC)c(Cl)c2)c(=O)c1=O
InChIInChI=1S/C14H13ClN2O3/c1-3-6-16-7-8-17(14(19)13(16)18)10-4-5-12(20-2)11(15)9-10/h3-5,7-9H,1,6H2,2H3
InChIKeyZXZRKJKSTAJHPR-UHFFFAOYSA-N
XLogP1.85
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione (CID 7286917) is 1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione is C=CCn1ccn(-c2ccc(OC)c(Cl)c2)c(=O)c1=O.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione?
The InChIKey is ZXZRKJKSTAJHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-3-6-16-7-8-17(14(19)13(16)18)10-4-5-12(20-2)11(15)9-10/h3-5,7-9H,1,6H2,2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione?
1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione has a molecular weight of 292.72 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-4-prop-2-enylpyrazine-2,3-dione is sourced from PubChem (CID 7286917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).