2-naphthalen-2-ylacetic acid;hydrate

C12H12O3 — CID 141284527

IUPAC2-naphthalen-2-ylacetic acid;hydrate
SMILESO.O=C(O)Cc1ccc2ccccc2c1
InChIInChI=1S/C12H10O2.H2O/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9;/h1-7H,8H2,(H,13,14);1H2
InChIKeyQLSQYCCBZUXMEH-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.64
Rot. Bonds2

About 2-naphthalen-2-ylacetic acid;hydrate

2-naphthalen-2-ylacetic acid;hydrate (PubChem CID 141284527) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-naphthalen-2-ylacetic acid;hydrate.

Molecular Properties

Compound Name2-naphthalen-2-ylacetic acid;hydrate
PubChem CID141284527
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name2-naphthalen-2-ylacetic acid;hydrate
SMILESO.O=C(O)Cc1ccc2ccccc2c1
InChIInChI=1S/C12H10O2.H2O/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9;/h1-7H,8H2,(H,13,14);1H2
InChIKeyQLSQYCCBZUXMEH-UHFFFAOYSA-N
XLogP1.64
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-Naphthaleneacetic Acid
CID 6862
Felbinac
CID 3332
Flurbiprofen
CID 3394
Dehydroabietic Acid
CID 94391
Esflurbiprofen
CID 72099
Tarenflurbil
CID 92337
9-Anthracenecarboxylic acid
CID 2201
alpha-Naphthaleneacetic acid, ethyl ester
CID 62428
1-Naphthoic acid
CID 6847
2-Naphthoic acid
CID 7123
Diphenylacetic Acid
CID 8333
2,6-Naphthalenedicarboxylic acid
CID 14357

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-ylacetic acid;hydrate?
The IUPAC name of 2-naphthalen-2-ylacetic acid;hydrate (CID 141284527) is 2-naphthalen-2-ylacetic acid;hydrate.
What is the SMILES notation for 2-naphthalen-2-ylacetic acid;hydrate?
The canonical SMILES for 2-naphthalen-2-ylacetic acid;hydrate is O.O=C(O)Cc1ccc2ccccc2c1.
What is the InChIKey of 2-naphthalen-2-ylacetic acid;hydrate?
The InChIKey is QLSQYCCBZUXMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2.H2O/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9;/h1-7H,8H2,(H,13,14);1H2.
What are the key properties of 2-naphthalen-2-ylacetic acid;hydrate?
2-naphthalen-2-ylacetic acid;hydrate has a molecular weight of 204.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-ylacetic acid;hydrate is sourced from PubChem (CID 141284527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).