4,5,8-tricyanonaphthalene-2-carboxylic acid

C14H5N3O2 — CID 139969732

IUPAC4,5,8-tricyanonaphthalene-2-carboxylic acid
SMILESN#Cc1ccc(C#N)c2c(C#N)cc(C(=O)O)cc12
InChIInChI=1S/C14H5N3O2/c15-5-8-1-2-9(6-16)13-11(7-17)3-10(14(18)19)4-12(8)13/h1-4H,(H,18,19)
InChIKeyULWNXSQKSZIQOL-UHFFFAOYSA-N
MW247.21 g/mol
LogP2.15
Rot. Bonds1

About 4,5,8-tricyanonaphthalene-2-carboxylic acid

4,5,8-tricyanonaphthalene-2-carboxylic acid (PubChem CID 139969732) has the molecular formula C14H5N3O2 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4,5,8-tricyanonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4,5,8-tricyanonaphthalene-2-carboxylic acid
PubChem CID139969732
Molecular FormulaC14H5N3O2
Molecular Weight247.21 g/mol
Exact Mass247.04
IUPAC Name4,5,8-tricyanonaphthalene-2-carboxylic acid
SMILESN#Cc1ccc(C#N)c2c(C#N)cc(C(=O)O)cc12
InChIInChI=1S/C14H5N3O2/c15-5-8-1-2-9(6-16)13-11(7-17)3-10(14(18)19)4-12(8)13/h1-4H,(H,18,19)
InChIKeyULWNXSQKSZIQOL-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

Analyze 4,5,8-tricyanonaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyanonaphthalene-2,6-dicarboxylic acid
CID 132573257
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
3-cyano-4-methylbenzoic acid
CID 10012188
3-cyano-4,5-difluorobenzoic acid
CID 105440371
3,4-diamino-5-cyanobenzoic acid
CID 131052899
5-(4-cyano-3-hydroxyphenyl)benzene-1,3-dicarboxylic acid
CID 53220200
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
3-bromo-5-cyano-4-methylbenzoic acid
CID 130822549
3-cyano-4-(methylamino)benzoic acid
CID 131012409
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid
CID 134651982

Frequently Asked Questions

What is the IUPAC name of 4,5,8-tricyanonaphthalene-2-carboxylic acid?
The IUPAC name of 4,5,8-tricyanonaphthalene-2-carboxylic acid (CID 139969732) is 4,5,8-tricyanonaphthalene-2-carboxylic acid.
What is the SMILES notation for 4,5,8-tricyanonaphthalene-2-carboxylic acid?
The canonical SMILES for 4,5,8-tricyanonaphthalene-2-carboxylic acid is N#Cc1ccc(C#N)c2c(C#N)cc(C(=O)O)cc12.
What is the InChIKey of 4,5,8-tricyanonaphthalene-2-carboxylic acid?
The InChIKey is ULWNXSQKSZIQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5N3O2/c15-5-8-1-2-9(6-16)13-11(7-17)3-10(14(18)19)4-12(8)13/h1-4H,(H,18,19).
What are the key properties of 4,5,8-tricyanonaphthalene-2-carboxylic acid?
4,5,8-tricyanonaphthalene-2-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 4,5,8-tricyanonaphthalene-2-carboxylic acid is sourced from PubChem (CID 139969732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).