6-ethynylnaphthalene-1-carboxylic acid

C13H8O2 — CID 22338976

IUPAC6-ethynylnaphthalene-1-carboxylic acid
SMILESC#Cc1ccc2c(C(=O)O)cccc2c1
InChIInChI=1S/C13H8O2/c1-2-9-6-7-11-10(8-9)4-3-5-12(11)13(14)15/h1,3-8H,(H,14,15)
InChIKeyBWLLTHWGXJNEOO-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.52
Rot. Bonds1

About 6-ethynylnaphthalene-1-carboxylic acid

6-ethynylnaphthalene-1-carboxylic acid (PubChem CID 22338976) has the molecular formula C13H8O2 and a molecular weight of 196.20 g/mol. Its IUPAC name is 6-ethynylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethynylnaphthalene-1-carboxylic acid
PubChem CID22338976
Molecular FormulaC13H8O2
Molecular Weight196.20 g/mol
Exact Mass196.05
IUPAC Name6-ethynylnaphthalene-1-carboxylic acid
SMILESC#Cc1ccc2c(C(=O)O)cccc2c1
InChIInChI=1S/C13H8O2/c1-2-9-6-7-11-10(8-9)4-3-5-12(11)13(14)15/h1,3-8H,(H,14,15)
InChIKeyBWLLTHWGXJNEOO-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-ethynylnaphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-cyanonaphthalene-1-carboxylic acid
CID 22622245
7-ethynylnaphthalene-1,6-dicarboxylic acid
CID 22140191
6-chloronaphthalene-1-carboxylic acid
CID 13288328
6,7-difluoronaphthalene-1-carboxylic acid
CID 10856682
6-ethynyl-1-methylnaphthalene
CID 157097712
2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
CID 150178179
6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid
CID 71368788
2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid
CID 22140181
5-iodoanthracene-1-carboxylic acid
CID 139609518
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
6-hydrazinylnaphthalene-1-carboxylic acid
CID 150501058
5-carboxynaphthalene-2-diazonium
CID 155817948

Frequently Asked Questions

What is the IUPAC name of 6-ethynylnaphthalene-1-carboxylic acid?
The IUPAC name of 6-ethynylnaphthalene-1-carboxylic acid (CID 22338976) is 6-ethynylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 6-ethynylnaphthalene-1-carboxylic acid?
The canonical SMILES for 6-ethynylnaphthalene-1-carboxylic acid is C#Cc1ccc2c(C(=O)O)cccc2c1.
What is the InChIKey of 6-ethynylnaphthalene-1-carboxylic acid?
The InChIKey is BWLLTHWGXJNEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2/c1-2-9-6-7-11-10(8-9)4-3-5-12(11)13(14)15/h1,3-8H,(H,14,15).
What are the key properties of 6-ethynylnaphthalene-1-carboxylic acid?
6-ethynylnaphthalene-1-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 22338976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).