2-[2-(4-isocyanophenyl)ethynyl]naphthalene

C19H11N — CID 123559812

IUPAC2-[2-(4-isocyanophenyl)ethynyl]naphthalene
SMILES[C-]#[N+]c1ccc(C#Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H11N/c1-20-19-12-9-15(10-13-19)6-7-16-8-11-17-4-2-3-5-18(17)14-16/h2-5,8-14H
InChIKeyVSNDDFYFVKODKH-UHFFFAOYSA-N
MW253.30 g/mol
LogP4.79
Rot. Bonds

About 2-[2-(4-isocyanophenyl)ethynyl]naphthalene

2-[2-(4-isocyanophenyl)ethynyl]naphthalene (PubChem CID 123559812) has the molecular formula C19H11N and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[2-(4-isocyanophenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-isocyanophenyl)ethynyl]naphthalene
PubChem CID123559812
Molecular FormulaC19H11N
Molecular Weight253.30 g/mol
Exact Mass253.09
IUPAC Name2-[2-(4-isocyanophenyl)ethynyl]naphthalene
SMILES[C-]#[N+]c1ccc(C#Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H11N/c1-20-19-12-9-15(10-13-19)6-7-16-8-11-17-4-2-3-5-18(17)14-16/h2-5,8-14H
InChIKeyVSNDDFYFVKODKH-UHFFFAOYSA-N
XLogP4.79
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-isocyanophenyl)ethynyl]naphthalene?
The IUPAC name of 2-[2-(4-isocyanophenyl)ethynyl]naphthalene (CID 123559812) is 2-[2-(4-isocyanophenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-[2-(4-isocyanophenyl)ethynyl]naphthalene?
The canonical SMILES for 2-[2-(4-isocyanophenyl)ethynyl]naphthalene is [C-]#[N+]c1ccc(C#Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[2-(4-isocyanophenyl)ethynyl]naphthalene?
The InChIKey is VSNDDFYFVKODKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N/c1-20-19-12-9-15(10-13-19)6-7-16-8-11-17-4-2-3-5-18(17)14-16/h2-5,8-14H.
What are the key properties of 2-[2-(4-isocyanophenyl)ethynyl]naphthalene?
2-[2-(4-isocyanophenyl)ethynyl]naphthalene has a molecular weight of 253.30 g/mol, XLogP of 4.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-isocyanophenyl)ethynyl]naphthalene is sourced from PubChem (CID 123559812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).