1-chloro-4-isocyanatonaphthalene

C11H6ClNO — CID 18519615

IUPAC1-chloro-4-isocyanatonaphthalene
SMILESO=C=Nc1ccc(Cl)c2ccccc12
InChIInChI=1S/C11H6ClNO/c12-10-5-6-11(13-7-14)9-4-2-1-3-8(9)10/h1-6H
InChIKeyUFELWGMQJBHONY-UHFFFAOYSA-N
MW203.63 g/mol
LogP3.46
Rot. Bonds1

About 1-chloro-4-isocyanatonaphthalene

1-chloro-4-isocyanatonaphthalene (PubChem CID 18519615) has the molecular formula C11H6ClNO and a molecular weight of 203.63 g/mol. Its IUPAC name is 1-chloro-4-isocyanatonaphthalene.

Molecular Properties

Compound Name1-chloro-4-isocyanatonaphthalene
PubChem CID18519615
Molecular FormulaC11H6ClNO
Molecular Weight203.63 g/mol
Exact Mass203.01
IUPAC Name1-chloro-4-isocyanatonaphthalene
SMILESO=C=Nc1ccc(Cl)c2ccccc12
InChIInChI=1S/C11H6ClNO/c12-10-5-6-11(13-7-14)9-4-2-1-3-8(9)10/h1-6H
InChIKeyUFELWGMQJBHONY-UHFFFAOYSA-N
XLogP3.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 53.46
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-chloro-4-isocyanatonaphthalene 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-chloro-4-isocyanatonaphthalene?
The IUPAC name of 1-chloro-4-isocyanatonaphthalene (CID 18519615) is 1-chloro-4-isocyanatonaphthalene.
What is the SMILES notation for 1-chloro-4-isocyanatonaphthalene?
The canonical SMILES for 1-chloro-4-isocyanatonaphthalene is O=C=Nc1ccc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-4-isocyanatonaphthalene?
The InChIKey is UFELWGMQJBHONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO/c12-10-5-6-11(13-7-14)9-4-2-1-3-8(9)10/h1-6H.
What are the key properties of 1-chloro-4-isocyanatonaphthalene?
1-chloro-4-isocyanatonaphthalene has a molecular weight of 203.63 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isocyanatonaphthalene is sourced from PubChem (CID 18519615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).