ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate

C9H11NO5S — CID 11010217

IUPACethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate
SMILESCCOC(=O)C(C)(O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H11NO5S/c1-3-15-8(11)9(2,12)6-4-5-7(16-6)10(13)14/h4-5,12H,3H2,1-2H3
InChIKeyIXUDMAFOXHCJCM-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.43
Rot. Bonds4

About ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate

ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate (PubChem CID 11010217) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate
PubChem CID11010217
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Nameethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate
SMILESCCOC(=O)C(C)(O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H11NO5S/c1-3-15-8(11)9(2,12)6-4-5-7(16-6)10(13)14/h4-5,12H,3H2,1-2H3
InChIKeyIXUDMAFOXHCJCM-UHFFFAOYSA-N
XLogP1.43
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
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

ethyl 5-nitrothiophene-2-carboximidate
CID 2726435
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
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CID 106095988
diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7177289
ethyl 2-(3,5-ditert-butylphenyl)-2-hydroxypropanoate
CID 143309553
ethyl 2-hydroxy-2-(2-hydroxy-5-methylphenyl)propanoate
CID 13307804
diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
CID 59027225
ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
CID 117049890
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate
CID 165451566
2-methyl-2-[(5-nitrothiophen-2-yl)methylamino]butanamide
CID 112738050
ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 6939714

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate?
The IUPAC name of ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate (CID 11010217) is ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate?
The canonical SMILES for ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate is CCOC(=O)C(C)(O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate?
The InChIKey is IXUDMAFOXHCJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-3-15-8(11)9(2,12)6-4-5-7(16-6)10(13)14/h4-5,12H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate?
ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate has a molecular weight of 245.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate is sourced from PubChem (CID 11010217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).