3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one

C11H7ClFN3O3 — CID 114561545

IUPAC3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one
SMILESO=c1c(Cl)nccn1Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H7ClFN3O3/c12-10-11(17)15(4-3-14-10)6-7-1-2-9(16(18)19)8(13)5-7/h1-5H,6H2
InChIKeyZPCHQSOPAABBJS-UHFFFAOYSA-N
MW283.65 g/mol
LogP1.99
Rot. Bonds3

About 3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one

3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one (PubChem CID 114561545) has the molecular formula C11H7ClFN3O3 and a molecular weight of 283.65 g/mol. Its IUPAC name is 3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one.

Molecular Properties

Compound Name3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one
PubChem CID114561545
Molecular FormulaC11H7ClFN3O3
Molecular Weight283.65 g/mol
Exact Mass283.02
IUPAC Name3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one
SMILESO=c1c(Cl)nccn1Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H7ClFN3O3/c12-10-11(17)15(4-3-14-10)6-7-1-2-9(16(18)19)8(13)5-7/h1-5H,6H2
InChIKeyZPCHQSOPAABBJS-UHFFFAOYSA-N
XLogP1.99
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.65
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-chloro-1-[(3-fluorophenyl)methyl]pyrazin-2-one
CID 114561720
5-[(3-fluoro-4-nitrophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 115912029
3-chloro-1-[2-(2-nitrophenyl)ethyl]pyrazin-2-one
CID 114561625
2-[(3-fluoro-4-nitrophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513491
1-cyclopropyl-3-[(3-fluoro-4-nitrophenyl)methyl]imidazol-2-one
CID 80579468
3-chloro-1-[(2-fluorophenyl)methyl]pyrazin-2-one
CID 114561555
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one
CID 114166476
3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazin-2-one
CID 114561600
1-[(4-chloro-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 43350346
2-[(3-fluoro-4-nitrophenyl)methyl]-5-iodopyridazin-3-one
CID 114553462
methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate
CID 58443085
1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 113335320

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one?
The IUPAC name of 3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one (CID 114561545) is 3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one.
What is the SMILES notation for 3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one?
The canonical SMILES for 3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one is O=c1c(Cl)nccn1Cc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one?
The InChIKey is ZPCHQSOPAABBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3O3/c12-10-11(17)15(4-3-14-10)6-7-1-2-9(16(18)19)8(13)5-7/h1-5H,6H2.
What are the key properties of 3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one?
3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one has a molecular weight of 283.65 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(3-fluoro-4-nitrophenyl)methyl]pyrazin-2-one is sourced from PubChem (CID 114561545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).