2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate

C14H13Cl2NO3 — CID 68653725

IUPAC2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
SMILESO.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H11Cl2NO2.H2O/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);1H2
InChIKeyVKJZVTYEYFAPSK-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.54
Rot. Bonds4

About 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate

2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate (PubChem CID 68653725) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate.

Molecular Properties

Compound Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
PubChem CID68653725
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
SMILESO.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H11Cl2NO2.H2O/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);1H2
InChIKeyVKJZVTYEYFAPSK-UHFFFAOYSA-N
XLogP3.54
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
2,2-dideuterio-2-[2-(2,6-dichloroanilino)phenyl]acetic acid
CID 10661763
1-aminoethanol;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 86623054
CID 87829814
CID 87829814
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;morpholine
CID 13042167
4-aminobutanamide;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 70446369
2-[2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetyl]oxyacetyl]oxyacetic acid
CID 57369464
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;1-(ethylamino)-2-methylpropan-2-ol
CID 174752797
2-[2-(2,6-dichloro-4-methoxyanilino)phenyl]acetic acid
CID 14389786
2-[2-(2,6-dichloroanilino)-6-methylphenyl]acetic acid
CID 142968081
N-(4-chlorophenyl)-2-[2-(2,6-dichloroanilino)phenyl]acetamide
CID 23764468
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59981465

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate?
The IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate (CID 68653725) is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate.
What is the SMILES notation for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate?
The canonical SMILES for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate is O.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate?
The InChIKey is VKJZVTYEYFAPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2.H2O/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);1H2.
What are the key properties of 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate?
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate has a molecular weight of 314.17 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate is sourced from PubChem (CID 68653725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).