1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one

C12H7ClF3N3O4 — CID 19915805

IUPAC1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one
SMILESCOc1cn(-c2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])c(=O)cn1
InChIInChI=1S/C12H7ClF3N3O4/c1-23-9-5-18(10(20)4-17-9)11-7(13)2-6(12(14,15)16)3-8(11)19(21)22/h2-5H,1H3
InChIKeyYQUVENHNHTVUCT-UHFFFAOYSA-N
MW349.65 g/mol
LogP2.82
Rot. Bonds3

About 1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one

1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one (PubChem CID 19915805) has the molecular formula C12H7ClF3N3O4 and a molecular weight of 349.65 g/mol. Its IUPAC name is 1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one.

Molecular Properties

Compound Name1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one
PubChem CID19915805
Molecular FormulaC12H7ClF3N3O4
Molecular Weight349.65 g/mol
Exact Mass349.01
IUPAC Name1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one
SMILESCOc1cn(-c2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])c(=O)cn1
InChIInChI=1S/C12H7ClF3N3O4/c1-23-9-5-18(10(20)4-17-9)11-7(13)2-6(12(14,15)16)3-8(11)19(21)22/h2-5H,1H3
InChIKeyYQUVENHNHTVUCT-UHFFFAOYSA-N
XLogP2.82
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.65
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate
CID 19915812
methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate
CID 172593933
2-chloro-3-nitro-5-(trifluoromethyl)pyridine;phosphoryl trichloride
CID 158145766
3-chloro-2-(4-methyl-2-nitrophenoxy)-5-(trifluoromethyl)pyridine
CID 24507947
5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]pyridine
CID 82000164
2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione
CID 168516993
[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-2-nitrophenyl]-hydroxy-oxophosphanium
CID 70457047
2-chloro-3-nitro-5-(trifluoromethyl)pyridine;5-methoxy-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-amine;2-N-(5-methoxypyrazin-2-yl)-5-(trifluoromethyl)pyridine-2,3-diamine
CID 158973091
2-methylsulfanyl-3-nitro-5-(trifluoromethyl)pyridine
CID 125116609
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 152574784
2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one
CID 18364638

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one?
The IUPAC name of 1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one (CID 19915805) is 1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one.
What is the SMILES notation for 1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one?
The canonical SMILES for 1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one is COc1cn(-c2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])c(=O)cn1.
What is the InChIKey of 1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one?
The InChIKey is YQUVENHNHTVUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O4/c1-23-9-5-18(10(20)4-17-9)11-7(13)2-6(12(14,15)16)3-8(11)19(21)22/h2-5H,1H3.
What are the key properties of 1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one?
1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one has a molecular weight of 349.65 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-5-methoxypyrazin-2-one is sourced from PubChem (CID 19915805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).