4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid

C12H9NO5S — CID 62114686

IUPAC4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(OCc2cccs2)c1
InChIInChI=1S/C12H9NO5S/c14-12(15)8-3-4-10(13(16)17)11(6-8)18-7-9-2-1-5-19-9/h1-6H,7H2,(H,14,15)
InChIKeyMMZIJDLEAPYZHB-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.93
Rot. Bonds5

About 4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid

4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid (PubChem CID 62114686) has the molecular formula C12H9NO5S and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid
PubChem CID62114686
Molecular FormulaC12H9NO5S
Molecular Weight279.27 g/mol
Exact Mass279.02
IUPAC Name4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(OCc2cccs2)c1
InChIInChI=1S/C12H9NO5S/c14-12(15)8-3-4-10(13(16)17)11(6-8)18-7-9-2-1-5-19-9/h1-6H,7H2,(H,14,15)
InChIKeyMMZIJDLEAPYZHB-UHFFFAOYSA-N
XLogP2.93
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.93
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-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
4-(thiophen-2-ylmethoxy)quinazoline-7-carboxylic acid
CID 63263288
5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile
CID 113324298
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene
CID 43311798
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
5-(thiophen-2-ylmethoxy)pyridine-3-carboxylic acid
CID 63851353
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 104890213

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid?
The IUPAC name of 4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid (CID 62114686) is 4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid?
The canonical SMILES for 4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(OCc2cccs2)c1.
What is the InChIKey of 4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid?
The InChIKey is MMZIJDLEAPYZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5S/c14-12(15)8-3-4-10(13(16)17)11(6-8)18-7-9-2-1-5-19-9/h1-6H,7H2,(H,14,15).
What are the key properties of 4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid?
4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid has a molecular weight of 279.27 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 62114686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).