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

C13H10ClN3O2 — CID 7286813

IUPAC2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
SMILESCc1c(Cl)cccc1-n1ccn(CC#N)c(=O)c1=O
InChIInChI=1S/C13H10ClN3O2/c1-9-10(14)3-2-4-11(9)17-8-7-16(6-5-15)12(18)13(17)19/h2-4,7-8H,6H2,1H3
InChIKeyWSBQUDIFHGDHLZ-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.48
Rot. Bonds2

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

2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile (PubChem CID 7286813) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
PubChem CID7286813
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
SMILESCc1c(Cl)cccc1-n1ccn(CC#N)c(=O)c1=O
InChIInChI=1S/C13H10ClN3O2/c1-9-10(14)3-2-4-11(9)17-8-7-16(6-5-15)12(18)13(17)19/h2-4,7-8H,6H2,1H3
InChIKeyWSBQUDIFHGDHLZ-UHFFFAOYSA-N
XLogP1.48
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile (CID 7286813) is 2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile is Cc1c(Cl)cccc1-n1ccn(CC#N)c(=O)c1=O.
What is the InChIKey of 2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
The InChIKey is WSBQUDIFHGDHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-9-10(14)3-2-4-11(9)17-8-7-16(6-5-15)12(18)13(17)19/h2-4,7-8H,6H2,1H3.
What are the key properties of 2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile has a molecular weight of 275.70 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile is sourced from PubChem (CID 7286813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).