4,5,7-triisocyanatonaphthalene-2-carboxylic acid

C14H5N3O5 — CID 139984924

IUPAC4,5,7-triisocyanatonaphthalene-2-carboxylic acid
SMILESO=C=Nc1cc(N=C=O)c2c(N=C=O)cc(C(=O)O)cc2c1
InChIInChI=1S/C14H5N3O5/c18-5-15-10-2-8-1-9(14(21)22)3-11(16-6-19)13(8)12(4-10)17-7-20/h1-4H,(H,21,22)
InChIKeyFPASPLKOVNZDTI-UHFFFAOYSA-N
MW295.21 g/mol
LogP2.44
Rot. Bonds4

About 4,5,7-triisocyanatonaphthalene-2-carboxylic acid

4,5,7-triisocyanatonaphthalene-2-carboxylic acid (PubChem CID 139984924) has the molecular formula C14H5N3O5 and a molecular weight of 295.21 g/mol. Its IUPAC name is 4,5,7-triisocyanatonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4,5,7-triisocyanatonaphthalene-2-carboxylic acid
PubChem CID139984924
Molecular FormulaC14H5N3O5
Molecular Weight295.21 g/mol
Exact Mass295.02
IUPAC Name4,5,7-triisocyanatonaphthalene-2-carboxylic acid
SMILESO=C=Nc1cc(N=C=O)c2c(N=C=O)cc(C(=O)O)cc2c1
InChIInChI=1S/C14H5N3O5/c18-5-15-10-2-8-1-9(14(21)22)3-11(16-6-19)13(8)12(4-10)17-7-20/h1-4H,(H,21,22)
InChIKeyFPASPLKOVNZDTI-UHFFFAOYSA-N
XLogP2.44
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4,5,7-triisocyanatonaphthalene-2-carboxylic acid?
The IUPAC name of 4,5,7-triisocyanatonaphthalene-2-carboxylic acid (CID 139984924) is 4,5,7-triisocyanatonaphthalene-2-carboxylic acid.
What is the SMILES notation for 4,5,7-triisocyanatonaphthalene-2-carboxylic acid?
The canonical SMILES for 4,5,7-triisocyanatonaphthalene-2-carboxylic acid is O=C=Nc1cc(N=C=O)c2c(N=C=O)cc(C(=O)O)cc2c1.
What is the InChIKey of 4,5,7-triisocyanatonaphthalene-2-carboxylic acid?
The InChIKey is FPASPLKOVNZDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5N3O5/c18-5-15-10-2-8-1-9(14(21)22)3-11(16-6-19)13(8)12(4-10)17-7-20/h1-4H,(H,21,22).
What are the key properties of 4,5,7-triisocyanatonaphthalene-2-carboxylic acid?
4,5,7-triisocyanatonaphthalene-2-carboxylic acid has a molecular weight of 295.21 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-triisocyanatonaphthalene-2-carboxylic acid is sourced from PubChem (CID 139984924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).