5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide

C12H9BrN2O3S — CID 47311870

IUPAC5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)s1
InChIInChI=1S/C12H9BrN2O3S/c13-11-6-5-10(19-11)12(16)14-7-8-1-3-9(4-2-8)15(17)18/h1-6H,7H2,(H,14,16)
InChIKeyHTIQNWCSEKWCHA-UHFFFAOYSA-N
MW341.19 g/mol
LogP3.35
Rot. Bonds4

About 5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide

5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide (PubChem CID 47311870) has the molecular formula C12H9BrN2O3S and a molecular weight of 341.19 g/mol. Its IUPAC name is 5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
PubChem CID47311870
Molecular FormulaC12H9BrN2O3S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Name5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)s1
InChIInChI=1S/C12H9BrN2O3S/c13-11-6-5-10(19-11)12(16)14-7-8-1-3-9(4-2-8)15(17)18/h1-6H,7H2,(H,14,16)
InChIKeyHTIQNWCSEKWCHA-UHFFFAOYSA-N
XLogP3.35
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.35
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

5-bromo-N-[(4-carbamoylphenyl)methyl]thiophene-2-carboxamide
CID 47098883
N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
CID 81090025
N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 103612213
3,5-dibromo-N-[(4-nitrophenyl)methyl]benzamide
CID 107980090
5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624993
5-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 27052442
N'-(5-bromothiophene-2-carbonyl)-5-nitrothiophene-2-carbohydrazide
CID 26662499
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
5-bromo-2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 60535857
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
N-[(4-bromophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62276684

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide (CID 47311870) is 5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide is O=C(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is HTIQNWCSEKWCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3S/c13-11-6-5-10(19-11)12(16)14-7-8-1-3-9(4-2-8)15(17)18/h1-6H,7H2,(H,14,16).
What are the key properties of 5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide?
5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 341.19 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 47311870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).