ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate

C13H11BrN2O4S — CID 142563875

IUPACethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc(Br)cc2[N+](=O)[O-])sc1C
InChIInChI=1S/C13H11BrN2O4S/c1-3-20-13(17)9-5-11(21-7(9)2)12-10(16(18)19)4-8(14)6-15-12/h4-6H,3H2,1-2H3
InChIKeyXFFPUTAHPFFJGE-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.97
Rot. Bonds4

About ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate

ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate (PubChem CID 142563875) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate
PubChem CID142563875
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Nameethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc(Br)cc2[N+](=O)[O-])sc1C
InChIInChI=1S/C13H11BrN2O4S/c1-3-20-13(17)9-5-11(21-7(9)2)12-10(16(18)19)4-8(14)6-15-12/h4-6H,3H2,1-2H3
InChIKeyXFFPUTAHPFFJGE-UHFFFAOYSA-N
XLogP3.97
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.97
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 5-(5-bromo-3-nitro-2-pyridinyl)-3-fluorothiophene-2-carboxylate
CID 142563885
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
CID 166021861
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate
CID 175284511
ethyl 5-acetyl-4-nitropyridine-2-carboxylate
CID 176632857
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
1-(5-bromo-3-nitro-2-pyridinyl)pentan-2-amine
CID 63196889

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate (CID 142563875) is ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ncc(Br)cc2[N+](=O)[O-])sc1C.
What is the InChIKey of ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate?
The InChIKey is XFFPUTAHPFFJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-3-20-13(17)9-5-11(21-7(9)2)12-10(16(18)19)4-8(14)6-15-12/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate?
ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate has a molecular weight of 371.21 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate is sourced from PubChem (CID 142563875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).