3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol

C18H12O2 — CID 67420821

IUPAC3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol
SMILESOc1cccc(C#Cc2cccc3ccccc23)c1O
InChIInChI=1S/C18H12O2/c19-17-10-4-8-15(18(17)20)12-11-14-7-3-6-13-5-1-2-9-16(13)14/h1-10,19-20H
InChIKeyLRSPHWGHBKUMGS-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.65
Rot. Bonds

About 3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol

3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol (PubChem CID 67420821) has the molecular formula C18H12O2 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol
PubChem CID67420821
Molecular FormulaC18H12O2
Molecular Weight260.29 g/mol
Exact Mass260.08
IUPAC Name3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol
SMILESOc1cccc(C#Cc2cccc3ccccc23)c1O
InChIInChI=1S/C18H12O2/c19-17-10-4-8-15(18(17)20)12-11-14-7-3-6-13-5-1-2-9-16(13)14/h1-10,19-20H
InChIKeyLRSPHWGHBKUMGS-UHFFFAOYSA-N
XLogP3.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
CID 177465758
1-[2-(2-naphthalen-1-ylethynylsulfanyl)ethynyl]naphthalene
CID 138857608
5,11,13,15-tetrakis(2-naphthalen-1-ylethynyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
CID 122373167
3-naphthalen-1-ylprop-2-ynenitrile
CID 116791050
1-(2-phenylsulfanylethynyl)naphthalene
CID 141231392
1-(2-phenylselanylethynyl)naphthalene
CID 11522394
2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene
CID 90180445
tetrakis(naphthalen-1-ol);titanium
CID 18400436
naphthalene;naphthalen-1-ol
CID 174561564
2-[2-(2-hydroxyphenyl)ethynyl]phenol
CID 10560378
benzene-1,2,3-triol;naphthalene
CID 157155506
1-[2-(3-fluorophenyl)ethynyl]naphthalene
CID 171990074

Frequently Asked Questions

What is the IUPAC name of 3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol?
The IUPAC name of 3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol (CID 67420821) is 3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol.
What is the SMILES notation for 3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol?
The canonical SMILES for 3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol is Oc1cccc(C#Cc2cccc3ccccc23)c1O.
What is the InChIKey of 3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol?
The InChIKey is LRSPHWGHBKUMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2/c19-17-10-4-8-15(18(17)20)12-11-14-7-3-6-13-5-1-2-9-16(13)14/h1-10,19-20H.
What are the key properties of 3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol?
3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol has a molecular weight of 260.29 g/mol, XLogP of 3.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol is sourced from PubChem (CID 67420821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).