1,2-diisocyanatonaphthalene

C12H6N2O2 — CID 3033874

IUPAC1,2-diisocyanatonaphthalene
SMILESO=C=Nc1ccc2ccccc2c1N=C=O
InChIInChI=1S/C12H6N2O2/c15-7-13-11-6-5-9-3-1-2-4-10(9)12(11)14-8-16/h1-6H
InChIKeyZXHZWRZAWJVPIC-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.77
Rot. Bonds2

About 1,2-diisocyanatonaphthalene

1,2-diisocyanatonaphthalene (PubChem CID 3033874) has the molecular formula C12H6N2O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1,2-diisocyanatonaphthalene.

Molecular Properties

Compound Name1,2-diisocyanatonaphthalene
PubChem CID3033874
Molecular FormulaC12H6N2O2
Molecular Weight210.19 g/mol
Exact Mass210.04
IUPAC Name1,2-diisocyanatonaphthalene
SMILESO=C=Nc1ccc2ccccc2c1N=C=O
InChIInChI=1S/C12H6N2O2/c15-7-13-11-6-5-9-3-1-2-4-10(9)12(11)14-8-16/h1-6H
InChIKeyZXHZWRZAWJVPIC-UHFFFAOYSA-N
XLogP2.77
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanatonaphthalene?
The IUPAC name of 1,2-diisocyanatonaphthalene (CID 3033874) is 1,2-diisocyanatonaphthalene.
What is the SMILES notation for 1,2-diisocyanatonaphthalene?
The canonical SMILES for 1,2-diisocyanatonaphthalene is O=C=Nc1ccc2ccccc2c1N=C=O.
What is the InChIKey of 1,2-diisocyanatonaphthalene?
The InChIKey is ZXHZWRZAWJVPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O2/c15-7-13-11-6-5-9-3-1-2-4-10(9)12(11)14-8-16/h1-6H.
What are the key properties of 1,2-diisocyanatonaphthalene?
1,2-diisocyanatonaphthalene has a molecular weight of 210.19 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanatonaphthalene is sourced from PubChem (CID 3033874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).