1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene

C24H12Cl6N2O2 — CID 159458724

IUPAC1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene
SMILESO=C=Nc1c(C(Cl)(Cl)Cl)ccc2ccccc12.O=C=Nc1ccc2ccccc2c1C(Cl)(Cl)Cl
InChIInChI=1S/2C12H6Cl3NO/c13-12(14,15)11-9-4-2-1-3-8(9)5-6-10(11)16-7-17;13-12(14,15)10-6-5-8-3-1-2-4-9(8)11(10)16-7-17/h2*1-6H
InChIKeyLUHVFURWKKEBEU-UHFFFAOYSA-N
MW573.09 g/mol
LogP9.27
Rot. Bonds2

About 1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene

1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene (PubChem CID 159458724) has the molecular formula C24H12Cl6N2O2 and a molecular weight of 573.09 g/mol. Its IUPAC name is 1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene.

Molecular Properties

Compound Name1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene
PubChem CID159458724
Molecular FormulaC24H12Cl6N2O2
Molecular Weight573.09 g/mol
Exact Mass569.90
IUPAC Name1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene
SMILESO=C=Nc1c(C(Cl)(Cl)Cl)ccc2ccccc12.O=C=Nc1ccc2ccccc2c1C(Cl)(Cl)Cl
InChIInChI=1S/2C12H6Cl3NO/c13-12(14,15)11-9-4-2-1-3-8(9)5-6-10(11)16-7-17;13-12(14,15)10-6-5-8-3-1-2-4-9(8)11(10)16-7-17/h2*1-6H
InChIKeyLUHVFURWKKEBEU-UHFFFAOYSA-N
XLogP9.27
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.09
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Pyreneisothiocyanate
CID 2762673
Isocyanic acid, 2-anthryl ester
CID 3014959
1-Isocyanatopyrene
CID 10657849
Anthracene isocyanate
CID 20481834
6-Chrysenyl isothiocyanate
CID 151989
2-Methyl-1,5-naphthalene diisocyanate
CID 143414
5-Fluoro-4-isocyanato-1-phenylnaphthalene
CID 132229958
Pyrene-1-diazonium chloride
CID 160801716
1-Isocyanopyrene
CID 101019001
ISOCYANIC ACID, BENZ(a)ANTHRACEN-7-YL ESTER
CID 44264
Pyrene-1-diazonium
CID 4586095
9-Isocyanatophenanthrene
CID 12341153

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene?
The IUPAC name of 1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene (CID 159458724) is 1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene.
What is the SMILES notation for 1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene?
The canonical SMILES for 1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene is O=C=Nc1c(C(Cl)(Cl)Cl)ccc2ccccc12.O=C=Nc1ccc2ccccc2c1C(Cl)(Cl)Cl.
What is the InChIKey of 1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene?
The InChIKey is LUHVFURWKKEBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H6Cl3NO/c13-12(14,15)11-9-4-2-1-3-8(9)5-6-10(11)16-7-17;13-12(14,15)10-6-5-8-3-1-2-4-9(8)11(10)16-7-17/h2*1-6H.
What are the key properties of 1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene?
1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene has a molecular weight of 573.09 g/mol, XLogP of 9.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(trichloromethyl)naphthalene;2-isocyanato-1-(trichloromethyl)naphthalene is sourced from PubChem (CID 159458724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).