8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid

C18H9F2NO2 — CID 88553969

IUPAC8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid
SMILES[C-]#[N+]c1ccc2ccc(C(=O)O)cc2c1-c1ccc(F)cc1F
InChIInChI=1S/C18H9F2NO2/c1-21-16-7-4-10-2-3-11(18(22)23)8-14(10)17(16)13-6-5-12(19)9-15(13)20/h2-9H,(H,22,23)
InChIKeyNNAZKJKFIFMHIJ-UHFFFAOYSA-N
MW309.27 g/mol
LogP5.03
Rot. Bonds2

About 8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid

8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid (PubChem CID 88553969) has the molecular formula C18H9F2NO2 and a molecular weight of 309.27 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid
PubChem CID88553969
Molecular FormulaC18H9F2NO2
Molecular Weight309.27 g/mol
Exact Mass309.06
IUPAC Name8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid
SMILES[C-]#[N+]c1ccc2ccc(C(=O)O)cc2c1-c1ccc(F)cc1F
InChIInChI=1S/C18H9F2NO2/c1-21-16-7-4-10-2-3-11(18(22)23)8-14(10)17(16)13-6-5-12(19)9-15(13)20/h2-9H,(H,22,23)
InChIKeyNNAZKJKFIFMHIJ-UHFFFAOYSA-N
XLogP5.03
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.27
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid?
The IUPAC name of 8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid (CID 88553969) is 8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid.
What is the SMILES notation for 8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid?
The canonical SMILES for 8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid is [C-]#[N+]c1ccc2ccc(C(=O)O)cc2c1-c1ccc(F)cc1F.
What is the InChIKey of 8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid?
The InChIKey is NNAZKJKFIFMHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F2NO2/c1-21-16-7-4-10-2-3-11(18(22)23)8-14(10)17(16)13-6-5-12(19)9-15(13)20/h2-9H,(H,22,23).
What are the key properties of 8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid?
8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid has a molecular weight of 309.27 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid is sourced from PubChem (CID 88553969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).