1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one

C11H7BrN2O4S — CID 60779030

IUPAC1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)c1sccc1Br
InChIInChI=1S/C11H7BrN2O4S/c12-8-3-4-19-11(8)9(15)6-13-5-7(14(17)18)1-2-10(13)16/h1-5H,6H2
InChIKeyXOUOAKQXEQIUFX-UHFFFAOYSA-N
MW343.16 g/mol
LogP2.46
Rot. Bonds4

About 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one

1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 60779030) has the molecular formula C11H7BrN2O4S and a molecular weight of 343.16 g/mol. Its IUPAC name is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID60779030
Molecular FormulaC11H7BrN2O4S
Molecular Weight343.16 g/mol
Exact Mass341.93
IUPAC Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)c1sccc1Br
InChIInChI=1S/C11H7BrN2O4S/c12-8-3-4-19-11(8)9(15)6-13-5-7(14(17)18)1-2-10(13)16/h1-5H,6H2
InChIKeyXOUOAKQXEQIUFX-UHFFFAOYSA-N
XLogP2.46
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 52.46
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

1-[2-(3-Bromothiophen-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 60779126
1-[2-(3-Bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one
CID 81320108
5-Nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile
CID 8632243
1-[2-(5-Bromothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632246
1-[2-(5-Methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632562
5-Bromo-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-2-one
CID 9401240
1-[2-(5-Bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 17393742
1-[2-(5-Chlorothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 17394083
1-[2-(2,5-Dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 17411171
1-[2-(5-Methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 18127616
1-[2-(5-Ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 24569211
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 55841146

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one (CID 60779030) is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one is O=C(Cn1cc([N+](=O)[O-])ccc1=O)c1sccc1Br.
What is the InChIKey of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is XOUOAKQXEQIUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O4S/c12-8-3-4-19-11(8)9(15)6-13-5-7(14(17)18)1-2-10(13)16/h1-5H,6H2.
What are the key properties of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one?
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 343.16 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 60779030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).