2,4-diisocyanatoquinoline

C11H5N3O2 — CID 119090392

IUPAC2,4-diisocyanatoquinoline
SMILESO=C=Nc1cc(N=C=O)c2ccccc2n1
InChIInChI=1S/C11H5N3O2/c15-6-12-10-5-11(13-7-16)14-9-4-2-1-3-8(9)10/h1-5H
InChIKeyAQNJJVASWDEKNC-UHFFFAOYSA-N
MW211.18 g/mol
LogP2.17
Rot. Bonds2

About 2,4-diisocyanatoquinoline

2,4-diisocyanatoquinoline (PubChem CID 119090392) has the molecular formula C11H5N3O2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2,4-diisocyanatoquinoline.

Molecular Properties

Compound Name2,4-diisocyanatoquinoline
PubChem CID119090392
Molecular FormulaC11H5N3O2
Molecular Weight211.18 g/mol
Exact Mass211.04
IUPAC Name2,4-diisocyanatoquinoline
SMILESO=C=Nc1cc(N=C=O)c2ccccc2n1
InChIInChI=1S/C11H5N3O2/c15-6-12-10-5-11(13-7-16)14-9-4-2-1-3-8(9)10/h1-5H
InChIKeyAQNJJVASWDEKNC-UHFFFAOYSA-N
XLogP2.17
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,4-diisocyanatoquinoline?
The IUPAC name of 2,4-diisocyanatoquinoline (CID 119090392) is 2,4-diisocyanatoquinoline.
What is the SMILES notation for 2,4-diisocyanatoquinoline?
The canonical SMILES for 2,4-diisocyanatoquinoline is O=C=Nc1cc(N=C=O)c2ccccc2n1.
What is the InChIKey of 2,4-diisocyanatoquinoline?
The InChIKey is AQNJJVASWDEKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O2/c15-6-12-10-5-11(13-7-16)14-9-4-2-1-3-8(9)10/h1-5H.
What are the key properties of 2,4-diisocyanatoquinoline?
2,4-diisocyanatoquinoline has a molecular weight of 211.18 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanatoquinoline is sourced from PubChem (CID 119090392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).