methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate

C12H8FN3O4S — CID 104700224

IUPACmethyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate
SMILESCOC(=O)c1cc(Sc2cnccn2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H8FN3O4S/c1-20-12(17)7-4-10(9(16(18)19)5-8(7)13)21-11-6-14-2-3-15-11/h2-6H,1H3
InChIKeyNHGYEHKFZNPAHE-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.46
Rot. Bonds4

About methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate

methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate (PubChem CID 104700224) has the molecular formula C12H8FN3O4S and a molecular weight of 309.28 g/mol. Its IUPAC name is methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate
PubChem CID104700224
Molecular FormulaC12H8FN3O4S
Molecular Weight309.28 g/mol
Exact Mass309.02
IUPAC Namemethyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate
SMILESCOC(=O)c1cc(Sc2cnccn2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H8FN3O4S/c1-20-12(17)7-4-10(9(16(18)19)5-8(7)13)21-11-6-14-2-3-15-11/h2-6H,1H3
InChIKeyNHGYEHKFZNPAHE-UHFFFAOYSA-N
XLogP2.46
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.46
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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Related Compounds

methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 106921179
methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate
CID 104700162
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid
CID 104700228
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate
CID 104700222
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
methyl 6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134673227
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate?
The IUPAC name of methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate (CID 104700224) is methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate.
What is the SMILES notation for methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate?
The canonical SMILES for methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate is COC(=O)c1cc(Sc2cnccn2)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate?
The InChIKey is NHGYEHKFZNPAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O4S/c1-20-12(17)7-4-10(9(16(18)19)5-8(7)13)21-11-6-14-2-3-15-11/h2-6H,1H3.
What are the key properties of methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate?
methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate has a molecular weight of 309.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate is sourced from PubChem (CID 104700224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).