2-isocyanatonaphthalene

C11H7NO — CID 16718

IUPAC2-isocyanatonaphthalene
SMILESO=C=Nc1ccc2ccccc2c1
InChIInChI=1S/C11H7NO/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H
InChIKeyXIXJQNFTNSQTBT-UHFFFAOYSA-N
MW169.18 g/mol
LogP2.81
Rot. Bonds1

About 2-isocyanatonaphthalene

2-isocyanatonaphthalene (PubChem CID 16718) has the molecular formula C11H7NO and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-isocyanatonaphthalene.

Molecular Properties

Compound Name2-isocyanatonaphthalene
PubChem CID16718
Molecular FormulaC11H7NO
Molecular Weight169.18 g/mol
Exact Mass169.05
IUPAC Name2-isocyanatonaphthalene
SMILESO=C=Nc1ccc2ccccc2c1
InChIInChI=1S/C11H7NO/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H
InChIKeyXIXJQNFTNSQTBT-UHFFFAOYSA-N
XLogP2.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 52.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanatonaphthalene?
The IUPAC name of 2-isocyanatonaphthalene (CID 16718) is 2-isocyanatonaphthalene.
What is the SMILES notation for 2-isocyanatonaphthalene?
The canonical SMILES for 2-isocyanatonaphthalene is O=C=Nc1ccc2ccccc2c1.
What is the InChIKey of 2-isocyanatonaphthalene?
The InChIKey is XIXJQNFTNSQTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H.
What are the key properties of 2-isocyanatonaphthalene?
2-isocyanatonaphthalene has a molecular weight of 169.18 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatonaphthalene is sourced from PubChem (CID 16718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).