ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate

C9H12Cl2N2O3 — CID 70088625

IUPACethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C=NC(Cl)(Cl)C1C
InChIInChI=1S/C9H12Cl2N2O3/c1-3-16-8(15)5-13-6(2)9(10,11)12-4-7(13)14/h4,6H,3,5H2,1-2H3
InChIKeyDHQYSXFDKWLQOI-UHFFFAOYSA-N
MW267.11 g/mol
LogP0.98
Rot. Bonds3

About ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate

ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate (PubChem CID 70088625) has the molecular formula C9H12Cl2N2O3 and a molecular weight of 267.11 g/mol. Its IUPAC name is ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate
PubChem CID70088625
Molecular FormulaC9H12Cl2N2O3
Molecular Weight267.11 g/mol
Exact Mass266.02
IUPAC Nameethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C=NC(Cl)(Cl)C1C
InChIInChI=1S/C9H12Cl2N2O3/c1-3-16-8(15)5-13-6(2)9(10,11)12-4-7(13)14/h4,6H,3,5H2,1-2H3
InChIKeyDHQYSXFDKWLQOI-UHFFFAOYSA-N
XLogP0.98
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate?
The IUPAC name of ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate (CID 70088625) is ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate is CCOC(=O)CN1C(=O)C=NC(Cl)(Cl)C1C.
What is the InChIKey of ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate?
The InChIKey is DHQYSXFDKWLQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O3/c1-3-16-8(15)5-13-6(2)9(10,11)12-4-7(13)14/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate?
ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate has a molecular weight of 267.11 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-dichloro-2-methyl-6-oxo-2H-pyrazin-1-yl)acetate is sourced from PubChem (CID 70088625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).