1-(4-isocyanatophenyl)naphthalene

C17H11NO — CID 169352186

IUPAC1-(4-isocyanatophenyl)naphthalene
SMILESO=C=Nc1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C17H11NO/c19-12-18-15-10-8-14(9-11-15)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H
InChIKeyNAHVVGCHXJZWJL-UHFFFAOYSA-N
MW245.28 g/mol
LogP4.47
Rot. Bonds2

About 1-(4-isocyanatophenyl)naphthalene

1-(4-isocyanatophenyl)naphthalene (PubChem CID 169352186) has the molecular formula C17H11NO and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(4-isocyanatophenyl)naphthalene.

Molecular Properties

Compound Name1-(4-isocyanatophenyl)naphthalene
PubChem CID169352186
Molecular FormulaC17H11NO
Molecular Weight245.28 g/mol
Exact Mass245.08
IUPAC Name1-(4-isocyanatophenyl)naphthalene
SMILESO=C=Nc1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C17H11NO/c19-12-18-15-10-8-14(9-11-15)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H
InChIKeyNAHVVGCHXJZWJL-UHFFFAOYSA-N
XLogP4.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-(4-isocyanatophenyl)naphthalene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanatophenyl)naphthalene?
The IUPAC name of 1-(4-isocyanatophenyl)naphthalene (CID 169352186) is 1-(4-isocyanatophenyl)naphthalene.
What is the SMILES notation for 1-(4-isocyanatophenyl)naphthalene?
The canonical SMILES for 1-(4-isocyanatophenyl)naphthalene is O=C=Nc1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of 1-(4-isocyanatophenyl)naphthalene?
The InChIKey is NAHVVGCHXJZWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO/c19-12-18-15-10-8-14(9-11-15)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H.
What are the key properties of 1-(4-isocyanatophenyl)naphthalene?
1-(4-isocyanatophenyl)naphthalene has a molecular weight of 245.28 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanatophenyl)naphthalene is sourced from PubChem (CID 169352186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).