2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate

C15H15NO5S — CID 55317876

IUPAC2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate
SMILESCCc1cccc(OCCOC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C15H15NO5S/c1-2-11-4-3-5-12(10-11)20-8-9-21-15(17)13-6-7-14(22-13)16(18)19/h3-7,10H,2,8-9H2,1H3
InChIKeyYGKVMWNABHMQGP-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.45
Rot. Bonds7

About 2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate

2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate (PubChem CID 55317876) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate
PubChem CID55317876
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate
SMILESCCc1cccc(OCCOC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C15H15NO5S/c1-2-11-4-3-5-12(10-11)20-8-9-21-15(17)13-6-7-14(22-13)16(18)19/h3-7,10H,2,8-9H2,1H3
InChIKeyYGKVMWNABHMQGP-UHFFFAOYSA-N
XLogP3.45
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethylphenoxy)ethyl 2-nitrobenzoate
CID 55319024
2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 55318710
1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene
CID 112781484
[2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860970
4-O-[2-(3-ethylphenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308189
2-(3-ethylphenoxy)ethyl 3-hydroxybenzoate
CID 55318473
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860965
4-(3-ethylphenoxy)butanamide
CID 82040637
[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate
CID 55476064
ethane;1-ethyl-3-(2-methoxyethoxy)benzene
CID 143725382
2-(3-ethylphenoxy)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320538

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate?
The IUPAC name of 2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate (CID 55317876) is 2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for 2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate?
The canonical SMILES for 2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate is CCc1cccc(OCCOC(=O)c2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of 2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate?
The InChIKey is YGKVMWNABHMQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-2-11-4-3-5-12(10-11)20-8-9-21-15(17)13-6-7-14(22-13)16(18)19/h3-7,10H,2,8-9H2,1H3.
What are the key properties of 2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate?
2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 55317876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).