N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide

C13H11BrN2O3S — CID 26082247

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide
SMILESO=C(NCCc1ccc(Br)s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O3S/c14-12-6-5-9(20-12)7-8-15-13(17)10-3-1-2-4-11(10)16(18)19/h1-6H,7-8H2,(H,15,17)
InChIKeyVNNAKERRXHIEMV-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.39
Rot. Bonds5

About N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide

N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide (PubChem CID 26082247) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide
PubChem CID26082247
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide
SMILESO=C(NCCc1ccc(Br)s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O3S/c14-12-6-5-9(20-12)7-8-15-13(17)10-3-1-2-4-11(10)16(18)19/h1-6H,7-8H2,(H,15,17)
InChIKeyVNNAKERRXHIEMV-UHFFFAOYSA-N
XLogP3.39
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.39
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-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide
CID 104877746
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
CID 103800075
N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide
CID 115931064
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzamide
CID 106047985
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide
CID 92659482
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
N-(2-naphthalen-1-ylethyl)-2-nitrobenzamide
CID 19805473
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
CID 16889417

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide (CID 26082247) is N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide is O=C(NCCc1ccc(Br)s1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide?
The InChIKey is VNNAKERRXHIEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c14-12-6-5-9(20-12)7-8-15-13(17)10-3-1-2-4-11(10)16(18)19/h1-6H,7-8H2,(H,15,17).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide has a molecular weight of 355.21 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 26082247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).