2,3-diisocyanatonaphthalene-1,5-diamine

C12H8N4O2 — CID 141086490

IUPAC2,3-diisocyanatonaphthalene-1,5-diamine
SMILESNc1cccc2c(N)c(N=C=O)c(N=C=O)cc12
InChIInChI=1S/C12H8N4O2/c13-9-3-1-2-7-8(9)4-10(15-5-17)12(11(7)14)16-6-18/h1-4H,13-14H2
InChIKeyDWPKSTFOVDLTKO-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.94
Rot. Bonds2

About 2,3-diisocyanatonaphthalene-1,5-diamine

2,3-diisocyanatonaphthalene-1,5-diamine (PubChem CID 141086490) has the molecular formula C12H8N4O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2,3-diisocyanatonaphthalene-1,5-diamine.

Molecular Properties

Compound Name2,3-diisocyanatonaphthalene-1,5-diamine
PubChem CID141086490
Molecular FormulaC12H8N4O2
Molecular Weight240.22 g/mol
Exact Mass240.06
IUPAC Name2,3-diisocyanatonaphthalene-1,5-diamine
SMILESNc1cccc2c(N)c(N=C=O)c(N=C=O)cc12
InChIInChI=1S/C12H8N4O2/c13-9-3-1-2-7-8(9)4-10(15-5-17)12(11(7)14)16-6-18/h1-4H,13-14H2
InChIKeyDWPKSTFOVDLTKO-UHFFFAOYSA-N
XLogP1.94
TPSA110.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2,3-diisocyanatonaphthalene-1,5-diamine?
The IUPAC name of 2,3-diisocyanatonaphthalene-1,5-diamine (CID 141086490) is 2,3-diisocyanatonaphthalene-1,5-diamine.
What is the SMILES notation for 2,3-diisocyanatonaphthalene-1,5-diamine?
The canonical SMILES for 2,3-diisocyanatonaphthalene-1,5-diamine is Nc1cccc2c(N)c(N=C=O)c(N=C=O)cc12.
What is the InChIKey of 2,3-diisocyanatonaphthalene-1,5-diamine?
The InChIKey is DWPKSTFOVDLTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2/c13-9-3-1-2-7-8(9)4-10(15-5-17)12(11(7)14)16-6-18/h1-4H,13-14H2.
What are the key properties of 2,3-diisocyanatonaphthalene-1,5-diamine?
2,3-diisocyanatonaphthalene-1,5-diamine has a molecular weight of 240.22 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diisocyanatonaphthalene-1,5-diamine is sourced from PubChem (CID 141086490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).