3,5,6-tricyanonaphthalene-1-carboxylic acid

C14H5N3O2 — CID 139969730

IUPAC3,5,6-tricyanonaphthalene-1-carboxylic acid
SMILESN#Cc1cc(C(=O)O)c2ccc(C#N)c(C#N)c2c1
InChIInChI=1S/C14H5N3O2/c15-5-8-3-11-10(12(4-8)14(18)19)2-1-9(6-16)13(11)7-17/h1-4H,(H,18,19)
InChIKeyNSMKXNUQWQGFMO-UHFFFAOYSA-N
MW247.21 g/mol
LogP2.15
Rot. Bonds1

About 3,5,6-tricyanonaphthalene-1-carboxylic acid

3,5,6-tricyanonaphthalene-1-carboxylic acid (PubChem CID 139969730) has the molecular formula C14H5N3O2 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3,5,6-tricyanonaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3,5,6-tricyanonaphthalene-1-carboxylic acid
PubChem CID139969730
Molecular FormulaC14H5N3O2
Molecular Weight247.21 g/mol
Exact Mass247.04
IUPAC Name3,5,6-tricyanonaphthalene-1-carboxylic acid
SMILESN#Cc1cc(C(=O)O)c2ccc(C#N)c(C#N)c2c1
InChIInChI=1S/C14H5N3O2/c15-5-8-3-11-10(12(4-8)14(18)19)2-1-9(6-16)13(11)7-17/h1-4H,(H,18,19)
InChIKeyNSMKXNUQWQGFMO-UHFFFAOYSA-N
XLogP2.15
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-tricyanonaphthalene-1-carboxylic acid?
The IUPAC name of 3,5,6-tricyanonaphthalene-1-carboxylic acid (CID 139969730) is 3,5,6-tricyanonaphthalene-1-carboxylic acid.
What is the SMILES notation for 3,5,6-tricyanonaphthalene-1-carboxylic acid?
The canonical SMILES for 3,5,6-tricyanonaphthalene-1-carboxylic acid is N#Cc1cc(C(=O)O)c2ccc(C#N)c(C#N)c2c1.
What is the InChIKey of 3,5,6-tricyanonaphthalene-1-carboxylic acid?
The InChIKey is NSMKXNUQWQGFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5N3O2/c15-5-8-3-11-10(12(4-8)14(18)19)2-1-9(6-16)13(11)7-17/h1-4H,(H,18,19).
What are the key properties of 3,5,6-tricyanonaphthalene-1-carboxylic acid?
3,5,6-tricyanonaphthalene-1-carboxylic acid has a molecular weight of 247.21 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-tricyanonaphthalene-1-carboxylic acid is sourced from PubChem (CID 139969730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).