ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride

C9H11Cl4N2O4P — CID 158383302

IUPACethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride
SMILESCCOC(=O)Cn1c(C)cnc(Cl)c1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C9H11ClN2O3.Cl3OP/c1-3-15-7(13)5-12-6(2)4-11-8(10)9(12)14;1-5(2,3)4/h4H,3,5H2,1-2H3;
InChIKeyGWBFEAZTWUIMSK-UHFFFAOYSA-N
MW383.98 g/mol
LogP3.58
Rot. Bonds3

About ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride

ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride (PubChem CID 158383302) has the molecular formula C9H11Cl4N2O4P and a molecular weight of 383.98 g/mol. Its IUPAC name is ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride.

Molecular Properties

Compound Nameethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride
PubChem CID158383302
Molecular FormulaC9H11Cl4N2O4P
Molecular Weight383.98 g/mol
Exact Mass381.92
IUPAC Nameethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride
SMILESCCOC(=O)Cn1c(C)cnc(Cl)c1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C9H11ClN2O3.Cl3OP/c1-3-15-7(13)5-12-6(2)4-11-8(10)9(12)14;1-5(2,3)4/h4H,3,5H2,1-2H3;
InChIKeyGWBFEAZTWUIMSK-UHFFFAOYSA-N
XLogP3.58
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.98
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate
CID 10198231
ethyl 2-[3-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methylamino]-6-methyl-2-oxopyrazin-1-yl]acetate
CID 58869591
ethyl 2-(6,8-dichloro-2-oxoquinoxalin-1-yl)acetate
CID 19808448
ethyl 2-(5-bromo-2-methylsulfinyl-6-oxopyrimidin-1-yl)acetate
CID 170789098
3-amino-6-methyl-1-(2-oxopropyl)pyrazin-2-one
CID 22893019
ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate
CID 58619021
ethyl 2-(4-chloro-5-methylpyrazol-1-yl)acetate
CID 59813966
ethyl 3-chloro-2-oxopyrazine-1-carboxylate
CID 66521756
CID 170789185
CID 170789185
ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate
CID 79302535
ethyl 2-[3-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]acetate
CID 6619883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride?
The IUPAC name of ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride (CID 158383302) is ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride.
What is the SMILES notation for ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride?
The canonical SMILES for ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride is CCOC(=O)Cn1c(C)cnc(Cl)c1=O.O=P(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride?
The InChIKey is GWBFEAZTWUIMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3.Cl3OP/c1-3-15-7(13)5-12-6(2)4-11-8(10)9(12)14;1-5(2,3)4/h4H,3,5H2,1-2H3;.
What are the key properties of ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride?
ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride has a molecular weight of 383.98 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-6-methyl-2-oxopyrazin-1-yl)acetate;phosphoryl trichloride is sourced from PubChem (CID 158383302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).