ethyl 3-methyl-4-nitrothiophene-2-carboxylate

C8H9NO4S — CID 126513012

IUPACethyl 3-methyl-4-nitrothiophene-2-carboxylate
SMILESCCOC(=O)c1scc([N+](=O)[O-])c1C
InChIInChI=1S/C8H9NO4S/c1-3-13-8(10)7-5(2)6(4-14-7)9(11)12/h4H,3H2,1-2H3
InChIKeyDPUPBCQDDFKKDG-UHFFFAOYSA-N
MW215.23 g/mol
LogP2.14
Rot. Bonds3

About ethyl 3-methyl-4-nitrothiophene-2-carboxylate

ethyl 3-methyl-4-nitrothiophene-2-carboxylate (PubChem CID 126513012) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is ethyl 3-methyl-4-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-nitrothiophene-2-carboxylate
PubChem CID126513012
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Nameethyl 3-methyl-4-nitrothiophene-2-carboxylate
SMILESCCOC(=O)c1scc([N+](=O)[O-])c1C
InChIInChI=1S/C8H9NO4S/c1-3-13-8(10)7-5(2)6(4-14-7)9(11)12/h4H,3H2,1-2H3
InChIKeyDPUPBCQDDFKKDG-UHFFFAOYSA-N
XLogP2.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 52.14
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

ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 3-iodo-4-methylthiophene-2-carboxylate
CID 131132175
ethyl 2-(6-methoxy-3-nitro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498594
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl 3-methoxy-4-methylthiophene-2-carboxylate
CID 70658420
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-nitrothiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-nitrothiophene-2-carboxylate (CID 126513012) is ethyl 3-methyl-4-nitrothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-nitrothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-nitrothiophene-2-carboxylate is CCOC(=O)c1scc([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 3-methyl-4-nitrothiophene-2-carboxylate?
The InChIKey is DPUPBCQDDFKKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-3-13-8(10)7-5(2)6(4-14-7)9(11)12/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-nitrothiophene-2-carboxylate?
ethyl 3-methyl-4-nitrothiophene-2-carboxylate has a molecular weight of 215.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-nitrothiophene-2-carboxylate is sourced from PubChem (CID 126513012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).