3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid

C14H13NO5S — CID 63640875

IUPAC3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCc1ccsc1C(=O)O
InChIInChI=1S/C14H13NO5S/c1-8-6-12(9(2)5-11(8)15(18)19)20-7-10-3-4-21-13(10)14(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyRXWQYZGADNKGAK-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.55
Rot. Bonds5

About 3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid

3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 63640875) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID63640875
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCc1ccsc1C(=O)O
InChIInChI=1S/C14H13NO5S/c1-8-6-12(9(2)5-11(8)15(18)19)20-7-10-3-4-21-13(10)14(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyRXWQYZGADNKGAK-UHFFFAOYSA-N
XLogP3.55
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.55
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

3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639492
3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336186
3-[(2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63641040
3-[(5-fluoro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338489
3-[(4-chloro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336541
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
3-[(4,5-dimethoxy-2-methylphenyl)methoxy]thiophene-2-carboxylic acid
CID 63338580
3-[(4-methoxy-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338048
2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene
CID 55192236
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
CID 76987974
[5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614117
[3-[(2,5-dimethyl-4-nitrophenoxy)methyl]-2-pyridinyl]hydrazine
CID 63184291

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid (CID 63640875) is 3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid is Cc1cc([N+](=O)[O-])c(C)cc1OCc1ccsc1C(=O)O.
What is the InChIKey of 3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is RXWQYZGADNKGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-8-6-12(9(2)5-11(8)15(18)19)20-7-10-3-4-21-13(10)14(16)17/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid?
3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63640875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).