3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid

C12H8ClNO5S — CID 63746936

IUPAC3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1OCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H8ClNO5S/c13-8-2-1-3-9(14(17)18)7(8)6-19-10-4-5-20-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyBNHGIKGEBGPYOK-UHFFFAOYSA-N
MW313.72 g/mol
LogP3.59
Rot. Bonds5

About 3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid

3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid (PubChem CID 63746936) has the molecular formula C12H8ClNO5S and a molecular weight of 313.72 g/mol. Its IUPAC name is 3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid
PubChem CID63746936
Molecular FormulaC12H8ClNO5S
Molecular Weight313.72 g/mol
Exact Mass312.98
IUPAC Name3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1OCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H8ClNO5S/c13-8-2-1-3-9(14(17)18)7(8)6-19-10-4-5-20-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyBNHGIKGEBGPYOK-UHFFFAOYSA-N
XLogP3.59
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 53.59
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-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336186
3-[(4-chloro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336541
1-chloro-3-nitro-2-(phenoxymethyl)benzene
CID 64765077
3-[(5-fluoro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338489
3-[(4-methoxy-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338048
1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene
CID 115956582
3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid
CID 63335962
3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
CID 63746153
3-[2-(2,6-dichloroanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336577
1-chloro-2-[(2-fluoro-5-methylphenoxy)methyl]-3-nitrobenzene
CID 64854337
4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile
CID 114322777
[3-[(2,6-dichlorophenyl)methoxy]-4-hydroxy-5-nitrophenyl]-(2-nitrophenyl)methanone
CID 10790249

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid (CID 63746936) is 3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid is O=C(O)c1sccc1OCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is BNHGIKGEBGPYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO5S/c13-8-2-1-3-9(14(17)18)7(8)6-19-10-4-5-20-11(10)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid?
3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 313.72 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63746936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).