3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid

C13H11NO5S — CID 63336186

IUPAC3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
SMILESCc1c(COc2ccsc2C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO5S/c1-8-9(3-2-4-10(8)14(17)18)7-19-11-5-6-20-12(11)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyJGJNODXCTCBRCF-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.24
Rot. Bonds5

About 3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid

3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid (PubChem CID 63336186) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
PubChem CID63336186
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
SMILESCc1c(COc2ccsc2C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO5S/c1-8-9(3-2-4-10(8)14(17)18)7-19-11-5-6-20-12(11)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyJGJNODXCTCBRCF-UHFFFAOYSA-N
XLogP3.24
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.24
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-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63746936
3-[(4-chloro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336541
3-[(5-fluoro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338489
3-[(2-methyl-3-nitrophenyl)methoxy]pyridine-2-carboxylic acid
CID 61380157
3-[(2-methyl-3-nitrophenyl)methoxy]pyridine-4-carboxylic acid
CID 81439548
3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63640875
3-[(4-methoxy-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338048
2-[2-[(2-methyl-3-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891830
2-fluoro-1-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]benzene
CID 107662001
[2-chloro-6-[(2-methyl-3-nitrophenyl)methoxy]phenyl]methanamine
CID 114318299
3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 81144084
1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone
CID 43509189

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid (CID 63336186) is 3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid is Cc1c(COc2ccsc2C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is JGJNODXCTCBRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-8-9(3-2-4-10(8)14(17)18)7-19-11-5-6-20-12(11)13(15)16/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid?
3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63336186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).