methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate

C13H6Cl2F3N3O5 — CID 19915812

IUPACmethyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cn(-c2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])c1=O
InChIInChI=1S/C13H6Cl2F3N3O5/c1-26-12(23)9-11(22)20(4-8(15)19-9)10-6(14)2-5(13(16,17)18)3-7(10)21(24)25/h2-4H,1H3
InChIKeyRXTZXSMGIWWNNT-UHFFFAOYSA-N
MW412.11 g/mol
LogP3.25
Rot. Bonds3

About methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate

methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate (PubChem CID 19915812) has the molecular formula C13H6Cl2F3N3O5 and a molecular weight of 412.11 g/mol. Its IUPAC name is methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate
PubChem CID19915812
Molecular FormulaC13H6Cl2F3N3O5
Molecular Weight412.11 g/mol
Exact Mass410.96
IUPAC Namemethyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cn(-c2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])c1=O
InChIInChI=1S/C13H6Cl2F3N3O5/c1-26-12(23)9-11(22)20(4-8(15)19-9)10-6(14)2-5(13(16,17)18)3-7(10)21(24)25/h2-4H,1H3
InChIKeyRXTZXSMGIWWNNT-UHFFFAOYSA-N
XLogP3.25
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.11
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate?
The IUPAC name of methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate (CID 19915812) is methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate is COC(=O)c1nc(Cl)cn(-c2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])c1=O.
What is the InChIKey of methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate?
The InChIKey is RXTZXSMGIWWNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3N3O5/c1-26-12(23)9-11(22)20(4-8(15)19-9)10-6(14)2-5(13(16,17)18)3-7(10)21(24)25/h2-4H,1H3.
What are the key properties of methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate?
methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate has a molecular weight of 412.11 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate is sourced from PubChem (CID 19915812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).