2-(5-nitrothiophen-2-yl)ethyl acetate

C8H9NO4S — CID 59544213

IUPAC2-(5-nitrothiophen-2-yl)ethyl acetate
SMILESCC(=O)OCCc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C8H9NO4S/c1-6(10)13-5-4-7-2-3-8(14-7)9(11)12/h2-3H,4-5H2,1H3
InChIKeyVCXOTVWCBBZMOC-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.76
Rot. Bonds4

About 2-(5-nitrothiophen-2-yl)ethyl acetate

2-(5-nitrothiophen-2-yl)ethyl acetate (PubChem CID 59544213) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(5-nitrothiophen-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(5-nitrothiophen-2-yl)ethyl acetate
PubChem CID59544213
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-(5-nitrothiophen-2-yl)ethyl acetate
SMILESCC(=O)OCCc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C8H9NO4S/c1-6(10)13-5-4-7-2-3-8(14-7)9(11)12/h2-3H,4-5H2,1H3
InChIKeyVCXOTVWCBBZMOC-UHFFFAOYSA-N
XLogP1.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
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

ethane;2-(5-nitrothiophen-2-yl)ethyl acetate
CID 143802104
2-[5-(2-acetyloxyethyl)thiophen-2-yl]ethyl acetate
CID 175462165
2-[5-(hydroxymethyl)thiophen-2-yl]ethyl acetate
CID 143684331
2-(2-chloroethyl)-5-nitrothiophene
CID 130477140
2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate
CID 2748936
3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide
CID 106095988
N-(2-methoxyethoxy)-5-nitrothiophene-2-carboxamide
CID 79676242
2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide
CID 112738050
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride
CID 150817892
ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 6939714
2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
CID 143226129

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitrothiophen-2-yl)ethyl acetate?
The IUPAC name of 2-(5-nitrothiophen-2-yl)ethyl acetate (CID 59544213) is 2-(5-nitrothiophen-2-yl)ethyl acetate.
What is the SMILES notation for 2-(5-nitrothiophen-2-yl)ethyl acetate?
The canonical SMILES for 2-(5-nitrothiophen-2-yl)ethyl acetate is CC(=O)OCCc1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-(5-nitrothiophen-2-yl)ethyl acetate?
The InChIKey is VCXOTVWCBBZMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-6(10)13-5-4-7-2-3-8(14-7)9(11)12/h2-3H,4-5H2,1H3.
What are the key properties of 2-(5-nitrothiophen-2-yl)ethyl acetate?
2-(5-nitrothiophen-2-yl)ethyl acetate has a molecular weight of 215.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrothiophen-2-yl)ethyl acetate is sourced from PubChem (CID 59544213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).