1-isocyanonaphthalene

C11H7N — CID 16122

IUPAC1-isocyanonaphthalene
SMILES[C-]#[N+]c1cccc2ccccc12
InChIInChI=1S/C11H7N/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H
InChIKeyPTCSLGONLAYNQB-UHFFFAOYSA-N
MW153.18 g/mol
LogP3.39
Rot. Bonds

About 1-isocyanonaphthalene

1-isocyanonaphthalene (PubChem CID 16122) has the molecular formula C11H7N and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-isocyanonaphthalene.

Molecular Properties

Compound Name1-isocyanonaphthalene
PubChem CID16122
Molecular FormulaC11H7N
Molecular Weight153.18 g/mol
Exact Mass153.06
IUPAC Name1-isocyanonaphthalene
SMILES[C-]#[N+]c1cccc2ccccc12
InChIInChI=1S/C11H7N/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H
InChIKeyPTCSLGONLAYNQB-UHFFFAOYSA-N
XLogP3.39
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanonaphthalene?
The IUPAC name of 1-isocyanonaphthalene (CID 16122) is 1-isocyanonaphthalene.
What is the SMILES notation for 1-isocyanonaphthalene?
The canonical SMILES for 1-isocyanonaphthalene is [C-]#[N+]c1cccc2ccccc12.
What is the InChIKey of 1-isocyanonaphthalene?
The InChIKey is PTCSLGONLAYNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H.
What are the key properties of 1-isocyanonaphthalene?
1-isocyanonaphthalene has a molecular weight of 153.18 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanonaphthalene is sourced from PubChem (CID 16122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).