4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid

C12H8FNO5S — CID 114417014

IUPAC4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid
SMILESCc1cc(Oc2csc(C(=O)O)c2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8FNO5S/c1-6-2-10(8(13)4-9(6)14(17)18)19-7-3-11(12(15)16)20-5-7/h2-5H,1H3,(H,15,16)
InChIKeyKQMVMPCTBXLPRU-UHFFFAOYSA-N
MW297.26 g/mol
LogP3.59
Rot. Bonds4

About 4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid

4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid (PubChem CID 114417014) has the molecular formula C12H8FNO5S and a molecular weight of 297.26 g/mol. Its IUPAC name is 4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid
PubChem CID114417014
Molecular FormulaC12H8FNO5S
Molecular Weight297.26 g/mol
Exact Mass297.01
IUPAC Name4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid
SMILESCc1cc(Oc2csc(C(=O)O)c2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8FNO5S/c1-6-2-10(8(13)4-9(6)14(17)18)19-7-3-11(12(15)16)20-5-7/h2-5H,1H3,(H,15,16)
InChIKeyKQMVMPCTBXLPRU-UHFFFAOYSA-N
XLogP3.59
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
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

4-(2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437575
4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid
CID 66438461
4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66439118
4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid
CID 103201799
4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438239
4-(2-chloro-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437146
6-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-3-carboxylic acid
CID 114416377
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 112649654
6-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-3-carboxylic acid
CID 114416376
4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438462
4-chloro-2-(2-fluoro-5-methyl-4-nitrophenoxy)-1,3-thiazole
CID 114416576

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid (CID 114417014) is 4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid is Cc1cc(Oc2csc(C(=O)O)c2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid?
The InChIKey is KQMVMPCTBXLPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO5S/c1-6-2-10(8(13)4-9(6)14(17)18)19-7-3-11(12(15)16)20-5-7/h2-5H,1H3,(H,15,16).
What are the key properties of 4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid?
4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 114417014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).