4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid

C16H16N2O4 — CID 70485293

IUPAC4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid
SMILESN#CC1CCC(C(=O)O)CC1.N#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H11NO2.C8H5NO2/c2*9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-4H2,(H,10,11);1-4H,(H,10,11)
InChIKeyYFGWQEAEYJJKJJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.66
Rot. Bonds2

About 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid

4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid (PubChem CID 70485293) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid
PubChem CID70485293
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid
SMILESN#CC1CCC(C(=O)O)CC1.N#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H11NO2.C8H5NO2/c2*9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-4H2,(H,10,11);1-4H,(H,10,11)
InChIKeyYFGWQEAEYJJKJJ-UHFFFAOYSA-N
XLogP2.66
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol
CID 70485783
4-cyanocyclohexane-1-carboxylic acid;hydrochloride
CID 70378009
4-(4-carboxycyclohexanecarbonyl)benzoic acid
CID 71338600
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid
CID 66955418
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532389
cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride
CID 70542145
bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol
CID 70532411
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142

Frequently Asked Questions

What is the IUPAC name of 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid?
The IUPAC name of 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid (CID 70485293) is 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid is N#CC1CCC(C(=O)O)CC1.N#Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid?
The InChIKey is YFGWQEAEYJJKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C8H5NO2/c2*9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-4H2,(H,10,11);1-4H,(H,10,11).
What are the key properties of 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid?
4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid is sourced from PubChem (CID 70485293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).