3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid

C13H11NO6S — CID 81144084

IUPAC3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid
SMILESCOc1cc(COc2ccsc2C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11NO6S/c1-19-10-5-8(4-9(6-10)14(17)18)7-20-11-2-3-21-12(11)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeySSPVZIAJDORLAJ-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.94
Rot. Bonds6

About 3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid

3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid (PubChem CID 81144084) has the molecular formula C13H11NO6S and a molecular weight of 309.30 g/mol. Its IUPAC name is 3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid
PubChem CID81144084
Molecular FormulaC13H11NO6S
Molecular Weight309.30 g/mol
Exact Mass309.03
IUPAC Name3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid
SMILESCOc1cc(COc2ccsc2C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11NO6S/c1-19-10-5-8(4-9(6-10)14(17)18)7-20-11-2-3-21-12(11)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeySSPVZIAJDORLAJ-UHFFFAOYSA-N
XLogP2.94
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-methoxy-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338048
[4-[(3-methoxy-5-nitrophenyl)methoxy]phenyl]methanol
CID 81152309
3-[(3-bromo-4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336501
3-[(5-fluoro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338489
3-[(3,4-dimethylphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336500
3-[(4-chloro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336541
3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336186
3-[(4,5-dimethoxy-2-methylphenyl)methoxy]thiophene-2-carboxylic acid
CID 63338580
3-[(5-fluoro-2-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336092
2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
CID 81154362
3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639492
3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63746936

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid (CID 81144084) is 3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid is COc1cc(COc2ccsc2C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is SSPVZIAJDORLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6S/c1-19-10-5-8(4-9(6-10)14(17)18)7-20-11-2-3-21-12(11)13(15)16/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid?
3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-5-nitrophenyl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 81144084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).