1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene

C12H10N2O2 — CID 90748203

IUPAC1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene
SMILESO=C=Nc1cccc2c1C(N=C=O)CCC2
InChIInChI=1S/C12H10N2O2/c15-7-13-10-5-1-3-9-4-2-6-11(12(9)10)14-8-16/h1,3,5,11H,2,4,6H2
InChIKeyZAQQKANDTWLCFG-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.37
Rot. Bonds2

About 1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene

1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene (PubChem CID 90748203) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene
PubChem CID90748203
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene
SMILESO=C=Nc1cccc2c1C(N=C=O)CCC2
InChIInChI=1S/C12H10N2O2/c15-7-13-10-5-1-3-9-4-2-6-11(12(9)10)14-8-16/h1,3,5,11H,2,4,6H2
InChIKeyZAQQKANDTWLCFG-UHFFFAOYSA-N
XLogP2.37
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-1-isocyanato-1,2,3,4-tetrahydronaphthalene
CID 83833988
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230
benzene;1,2-diisocyanatobenzene
CID 159551146
2-cyclohexyl-1-isocyanato-3-pentylbenzene
CID 129206524
1,2-diisocyanatobenzene;ethene
CID 159765986
1-isocyanato-2-methylidenecyclohexane
CID 19437273
1-isocyanato-9H-fluorene;prop-1-ene
CID 159295729
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene
CID 87324900
1-cyclopropyl-4-isocyanatonaphthalene
CID 134246857
1-isocyanato-2,3-diphenylbenzene
CID 154092434
(8R)-8-amino-5,6,7,8-tetrahydronaphthalen-1-ol
CID 130673743

Frequently Asked Questions

What is the IUPAC name of 1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene (CID 90748203) is 1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene is O=C=Nc1cccc2c1C(N=C=O)CCC2.
What is the InChIKey of 1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ZAQQKANDTWLCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c15-7-13-10-5-1-3-9-4-2-6-11(12(9)10)14-8-16/h1,3,5,11H,2,4,6H2.
What are the key properties of 1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene?
1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene has a molecular weight of 214.22 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diisocyanato-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 90748203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).