2-(5-chloro-2-cyanophenoxy)hexanoic acid

C13H14ClNO3 — CID 113373499

IUPAC2-(5-chloro-2-cyanophenoxy)hexanoic acid
SMILESCCCCC(Oc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C13H14ClNO3/c1-2-3-4-11(13(16)17)18-12-7-10(14)6-5-9(12)8-15/h5-7,11H,2-4H2,1H3,(H,16,17)
InChIKeyDSCKOCOTJCQFCV-UHFFFAOYSA-N
MW267.71 g/mol
LogP3.23
Rot. Bonds6

About 2-(5-chloro-2-cyanophenoxy)hexanoic acid

2-(5-chloro-2-cyanophenoxy)hexanoic acid (PubChem CID 113373499) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-(5-chloro-2-cyanophenoxy)hexanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-cyanophenoxy)hexanoic acid
PubChem CID113373499
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-(5-chloro-2-cyanophenoxy)hexanoic acid
SMILESCCCCC(Oc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C13H14ClNO3/c1-2-3-4-11(13(16)17)18-12-7-10(14)6-5-9(12)8-15/h5-7,11H,2-4H2,1H3,(H,16,17)
InChIKeyDSCKOCOTJCQFCV-UHFFFAOYSA-N
XLogP3.23
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
2-(2-cyanophenoxy)tetradecanoic acid
CID 14453176
tert-butyl N-[3-(5-chloro-2-cyanophenoxy)heptyl]-N-methylcarbamate
CID 91527951
methyl 2-(2,5-dichlorophenoxy)hexanoate
CID 113373433
4-chloro-2-pentoxybenzonitrile
CID 63094612
2-(5-chloro-2-cyanophenoxy)-N-methylpropanamide
CID 114322693
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836
2-(2-chloro-4-phenylphenoxy)hexanoic acid
CID 54793131
4-chloro-2-ethoxybenzonitrile
CID 22721189
4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 114323738
4-chloro-2-(3-methyl-2-oxopentoxy)benzonitrile
CID 114323732

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-cyanophenoxy)hexanoic acid?
The IUPAC name of 2-(5-chloro-2-cyanophenoxy)hexanoic acid (CID 113373499) is 2-(5-chloro-2-cyanophenoxy)hexanoic acid.
What is the SMILES notation for 2-(5-chloro-2-cyanophenoxy)hexanoic acid?
The canonical SMILES for 2-(5-chloro-2-cyanophenoxy)hexanoic acid is CCCCC(Oc1cc(Cl)ccc1C#N)C(=O)O.
What is the InChIKey of 2-(5-chloro-2-cyanophenoxy)hexanoic acid?
The InChIKey is DSCKOCOTJCQFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-2-3-4-11(13(16)17)18-12-7-10(14)6-5-9(12)8-15/h5-7,11H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-(5-chloro-2-cyanophenoxy)hexanoic acid?
2-(5-chloro-2-cyanophenoxy)hexanoic acid has a molecular weight of 267.71 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-cyanophenoxy)hexanoic acid is sourced from PubChem (CID 113373499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).