4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid

C12H9NO5S — CID 112649654

IUPAC4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid
SMILESCc1cc(Oc2csc(C(=O)O)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9NO5S/c1-7-2-8(13(16)17)4-9(3-7)18-10-5-11(12(14)15)19-6-10/h2-6H,1H3,(H,14,15)
InChIKeyYUTGHBSWTBDYIJ-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.46
Rot. Bonds4

About 4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid

4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid (PubChem CID 112649654) has the molecular formula C12H9NO5S and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid
PubChem CID112649654
Molecular FormulaC12H9NO5S
Molecular Weight279.27 g/mol
Exact Mass279.02
IUPAC Name4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid
SMILESCc1cc(Oc2csc(C(=O)O)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9NO5S/c1-7-2-8(13(16)17)4-9(3-7)18-10-5-11(12(14)15)19-6-10/h2-6H,1H3,(H,14,15)
InChIKeyYUTGHBSWTBDYIJ-UHFFFAOYSA-N
XLogP3.46
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 53.46
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-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid
CID 66438461
4-(2-cyano-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438462
4-(2-chloro-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437146
4-(2-chloro-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 113404043
4-(4-methoxy-3-nitrophenoxy)thiophene-2-carboxylic acid
CID 103201799
4-(2-fluoro-5-methyl-4-nitrophenoxy)thiophene-2-carboxylic acid
CID 114417014
4-(2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66437575
4-(5-bromo-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66439118
(3-methyl-5-nitrophenyl) prop-2-enoate
CID 139661084
4-(4-carbamoyl-2-nitrophenoxy)thiophene-2-carboxylic acid
CID 66438239
4-[(4-methyl-1,3-thiazol-2-yl)oxy]thiophene-2-carboxylic acid
CID 66437150
4-[(4-methyl-2-pyridinyl)oxy]thiophene-2-carboxylic acid
CID 66436717

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid (CID 112649654) is 4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid is Cc1cc(Oc2csc(C(=O)O)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid?
The InChIKey is YUTGHBSWTBDYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5S/c1-7-2-8(13(16)17)4-9(3-7)18-10-5-11(12(14)15)19-6-10/h2-6H,1H3,(H,14,15).
What are the key properties of 4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid?
4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid has a molecular weight of 279.27 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 112649654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).