methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate

C11H6BrFN2O4S — CID 142563885

IUPACmethyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ncc(Br)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C11H6BrFN2O4S/c1-19-11(16)10-6(13)3-8(20-10)9-7(15(17)18)2-5(12)4-14-9/h2-4H,1H3
InChIKeyLMKMRJWDGOPVPX-UHFFFAOYSA-N
MW361.15 g/mol
LogP3.41
Rot. Bonds3

About methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate

methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate (PubChem CID 142563885) has the molecular formula C11H6BrFN2O4S and a molecular weight of 361.15 g/mol. Its IUPAC name is methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate
PubChem CID142563885
Molecular FormulaC11H6BrFN2O4S
Molecular Weight361.15 g/mol
Exact Mass359.92
IUPAC Namemethyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ncc(Br)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C11H6BrFN2O4S/c1-19-11(16)10-6(13)3-8(20-10)9-7(15(17)18)2-5(12)4-14-9/h2-4H,1H3
InChIKeyLMKMRJWDGOPVPX-UHFFFAOYSA-N
XLogP3.41
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 53.41
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

ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate
CID 142563875
2,5-dibromo-3-nitropyridine;methyl 3-(5-bromo-3-nitro-2-pyridinyl)-4-fluorobenzoate
CID 161294381
methyl 3-(5-bromo-3-nitro-2-pyridinyl)-1-(trideuteriomethyl)pyrazole-5-carboxylate
CID 164588673
5-bromo-2-(4-chloro-3,5-difluorophenyl)-3-nitropyridine
CID 118196265
methyl 5-(5-bromo-3-nitro-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 156694530
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134673314
methyl 5-chloro-3-fluorothiophene-2-carboxylate
CID 71425499
methyl 4-(3-fluoro-4-nitrophenoxy)pyridine-2-carboxylate
CID 23153479
methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate
CID 58679402
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate?
The IUPAC name of methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate (CID 142563885) is methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate is COC(=O)c1sc(-c2ncc(Br)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate?
The InChIKey is LMKMRJWDGOPVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrFN2O4S/c1-19-11(16)10-6(13)3-8(20-10)9-7(15(17)18)2-5(12)4-14-9/h2-4H,1H3.
What are the key properties of methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate?
methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate has a molecular weight of 361.15 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 142563885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).