2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

C12H12O3 — CID 93341797

IUPAC2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2ccccc2C1=O
InChIInChI=1S/C12H12O3/c13-11(14)7-9-6-5-8-3-1-2-4-10(8)12(9)15/h1-4,9H,5-7H2,(H,13,14)/t9-/m0/s1
InChIKeyDRYXTNBSASTONM-VIFPVBQESA-N
MW204.23 g/mol
LogP1.91
Rot. Bonds2

About 2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (PubChem CID 93341797) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
PubChem CID93341797
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2ccccc2C1=O
InChIInChI=1S/C12H12O3/c13-11(14)7-9-6-5-8-3-1-2-4-10(8)12(9)15/h1-4,9H,5-7H2,(H,13,14)/t9-/m0/s1
InChIKeyDRYXTNBSASTONM-VIFPVBQESA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (CID 93341797) is 2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is O=C(O)C[C@@H]1CCc2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The InChIKey is DRYXTNBSASTONM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12O3/c13-11(14)7-9-6-5-8-3-1-2-4-10(8)12(9)15/h1-4,9H,5-7H2,(H,13,14)/t9-/m0/s1.
What are the key properties of 2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid has a molecular weight of 204.23 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is sourced from PubChem (CID 93341797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).