3-naphthalen-2-ylprop-2-ynoic acid

C13H8O2 — CID 2834388

IUPAC3-naphthalen-2-ylprop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc2ccccc2c1
InChIInChI=1S/C13H8O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,(H,14,15)
InChIKeyXWMRRMQMFPBLTP-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.28
Rot. Bonds

About 3-naphthalen-2-ylprop-2-ynoic acid

3-naphthalen-2-ylprop-2-ynoic acid (PubChem CID 2834388) has the molecular formula C13H8O2 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-naphthalen-2-ylprop-2-ynoic acid.

Molecular Properties

Compound Name3-naphthalen-2-ylprop-2-ynoic acid
PubChem CID2834388
Molecular FormulaC13H8O2
Molecular Weight196.20 g/mol
Exact Mass196.05
IUPAC Name3-naphthalen-2-ylprop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc2ccccc2c1
InChIInChI=1S/C13H8O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,(H,14,15)
InChIKeyXWMRRMQMFPBLTP-UHFFFAOYSA-N
XLogP2.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-ylprop-2-ynoic acid?
The IUPAC name of 3-naphthalen-2-ylprop-2-ynoic acid (CID 2834388) is 3-naphthalen-2-ylprop-2-ynoic acid.
What is the SMILES notation for 3-naphthalen-2-ylprop-2-ynoic acid?
The canonical SMILES for 3-naphthalen-2-ylprop-2-ynoic acid is O=C(O)C#Cc1ccc2ccccc2c1.
What is the InChIKey of 3-naphthalen-2-ylprop-2-ynoic acid?
The InChIKey is XWMRRMQMFPBLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,(H,14,15).
What are the key properties of 3-naphthalen-2-ylprop-2-ynoic acid?
3-naphthalen-2-ylprop-2-ynoic acid has a molecular weight of 196.20 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-ylprop-2-ynoic acid is sourced from PubChem (CID 2834388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).