5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid

C13H8BrNO3S — CID 83146121

IUPAC5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid
SMILESN#Cc1cc(Br)ccc1OCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H8BrNO3S/c14-9-1-3-11(8(5-9)6-15)18-7-10-2-4-12(19-10)13(16)17/h1-5H,7H2,(H,16,17)
InChIKeyNRBTZGXBSFJYSB-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.66
Rot. Bonds4

About 5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid

5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 83146121) has the molecular formula C13H8BrNO3S and a molecular weight of 338.18 g/mol. Its IUPAC name is 5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID83146121
Molecular FormulaC13H8BrNO3S
Molecular Weight338.18 g/mol
Exact Mass336.94
IUPAC Name5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid
SMILESN#Cc1cc(Br)ccc1OCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H8BrNO3S/c14-9-1-3-11(8(5-9)6-15)18-7-10-2-4-12(19-10)13(16)17/h1-5H,7H2,(H,16,17)
InChIKeyNRBTZGXBSFJYSB-UHFFFAOYSA-N
XLogP3.66
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid
CID 107283141
5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 63380398
5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 83145413
4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698497
5-[(3-cyano-5-methoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 103566249
5-[(4-carbamoyl-2-methoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 63379921
5-[(2-fluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 55184546
4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
CID 114895237
5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile
CID 80605077
5-[(2-fluoro-5-methylphenoxy)methyl]thiophene-2-carboxylic acid
CID 64853998
3-(4-bromo-2-cyanophenoxy)-2-methylpropanamide
CID 83144792
5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile
CID 83146350

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid (CID 83146121) is 5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid is N#Cc1cc(Br)ccc1OCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is NRBTZGXBSFJYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3S/c14-9-1-3-11(8(5-9)6-15)18-7-10-2-4-12(19-10)13(16)17/h1-5H,7H2,(H,16,17).
What are the key properties of 5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid?
5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 338.18 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 83146121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).