N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide

C11H6BrFN2O3S — CID 113245227

IUPACN-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Br)c1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H6BrFN2O3S/c12-7-5-6(1-2-8(7)13)14-11(16)9-3-4-10(19-9)15(17)18/h1-5H,(H,14,16)
InChIKeyAKAXNXRQHFVAQC-UHFFFAOYSA-N
MW345.15 g/mol
LogP3.81
Rot. Bonds3

About N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide

N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide (PubChem CID 113245227) has the molecular formula C11H6BrFN2O3S and a molecular weight of 345.15 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide
PubChem CID113245227
Molecular FormulaC11H6BrFN2O3S
Molecular Weight345.15 g/mol
Exact Mass343.93
IUPAC NameN-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Br)c1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H6BrFN2O3S/c12-7-5-6(1-2-8(7)13)14-11(16)9-3-4-10(19-9)15(17)18/h1-5H,(H,14,16)
InChIKeyAKAXNXRQHFVAQC-UHFFFAOYSA-N
XLogP3.81
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid
CID 115295852
N-(2-bromo-5-chlorophenyl)-5-nitrothiophene-2-carboxamide
CID 113266436
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-(3-iodophenyl)-5-nitrothiophene-2-carboxamide
CID 7688896
2-bromo-N-(3-bromo-4-fluorophenyl)-3-nitrobenzamide
CID 104776958
N-[4-(2-hydroxyethyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 61221256
N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide
CID 18147846
N-[3-[(2-fluorophenyl)sulfamoyl]-4-methylphenyl]-5-nitrothiophene-2-carboxamide
CID 31474760
N'-(5-bromothiophene-2-carbonyl)-5-nitrothiophene-2-carbohydrazide
CID 26662499
5-hydroxy-2-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid
CID 61406295
2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid
CID 65345874
N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 29331999

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide (CID 113245227) is N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide is O=C(Nc1ccc(F)c(Br)c1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is AKAXNXRQHFVAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrFN2O3S/c12-7-5-6(1-2-8(7)13)14-11(16)9-3-4-10(19-9)15(17)18/h1-5H,(H,14,16).
What are the key properties of N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide?
N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 345.15 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 113245227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).