2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone

C6H5BrN2O3S — CID 130981635

IUPAC2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone
SMILESNCC(=O)c1cc([N+](=O)[O-])c(Br)s1
InChIInChI=1S/C6H5BrN2O3S/c7-6-3(9(11)12)1-5(13-6)4(10)2-8/h1H,2,8H2
InChIKeyRXLWRKZAZANEBF-UHFFFAOYSA-N
MW265.09 g/mol
LogP1.56
Rot. Bonds3

About 2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone

2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone (PubChem CID 130981635) has the molecular formula C6H5BrN2O3S and a molecular weight of 265.09 g/mol. Its IUPAC name is 2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone
PubChem CID130981635
Molecular FormulaC6H5BrN2O3S
Molecular Weight265.09 g/mol
Exact Mass263.92
IUPAC Name2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone
SMILESNCC(=O)c1cc([N+](=O)[O-])c(Br)s1
InChIInChI=1S/C6H5BrN2O3S/c7-6-3(9(11)12)1-5(13-6)4(10)2-8/h1H,2,8H2
InChIKeyRXLWRKZAZANEBF-UHFFFAOYSA-N
XLogP1.56
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.09
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone
CID 80536629
2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone
CID 170860353
ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate
CID 165451566
2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
CID 117068513
2-amino-1-(3,5-dinitrophenyl)ethanone
CID 165357748
2-amino-1-(6-bromo-1-benzothiophen-2-yl)ethanone
CID 82625549
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
2-(5-bromo-3-nitrothiophen-2-yl)acetic acid
CID 174559070
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
[4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid
CID 129080463
5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987721
1-(5-amino-4-nitrothiophen-2-yl)-2-methylpropan-1-one
CID 521390

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone?
The IUPAC name of 2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone (CID 130981635) is 2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone.
What is the SMILES notation for 2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone?
The canonical SMILES for 2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone is NCC(=O)c1cc([N+](=O)[O-])c(Br)s1.
What is the InChIKey of 2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone?
The InChIKey is RXLWRKZAZANEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O3S/c7-6-3(9(11)12)1-5(13-6)4(10)2-8/h1H,2,8H2.
What are the key properties of 2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone?
2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone has a molecular weight of 265.09 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone is sourced from PubChem (CID 130981635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).