4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol

C18H22N2O6 — CID 70485783

IUPAC4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol
SMILESCC(O)O.N#CC1CCC(C(=O)O)CC1.N#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H11NO2.C8H5NO2.C2H6O2/c2*9-5-6-1-3-7(4-2-6)8(10)11;1-2(3)4/h6-7H,1-4H2,(H,10,11);1-4H,(H,10,11);2-4H,1H3
InChIKeyMPOOTOGIRNLOGM-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.97
Rot. Bonds2

About 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol

4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol (PubChem CID 70485783) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol.

Molecular Properties

Compound Name4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol
PubChem CID70485783
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol
SMILESCC(O)O.N#CC1CCC(C(=O)O)CC1.N#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H11NO2.C8H5NO2.C2H6O2/c2*9-5-6-1-3-7(4-2-6)8(10)11;1-2(3)4/h6-7H,1-4H2,(H,10,11);1-4H,(H,10,11);2-4H,1H3
InChIKeyMPOOTOGIRNLOGM-UHFFFAOYSA-N
XLogP1.97
TPSA162.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid
CID 70485293
4-cyanocyclohexane-1-carboxylic acid;hydrochloride
CID 70378009
bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol
CID 70532411
4-(4-carboxycyclohexanecarbonyl)benzoic acid
CID 71338600
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
ethane-1,1-diol;terephthalic acid
CID 68971815
1-[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl]piperidine-3-carboxylic acid
CID 66955418
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532389

Frequently Asked Questions

What is the IUPAC name of 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol?
The IUPAC name of 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol (CID 70485783) is 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol.
What is the SMILES notation for 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol?
The canonical SMILES for 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol is CC(O)O.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;ethane-1,1-diol?
The InChIKey is MPOOTOGIRNLOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C8H5NO2.C2H6O2/c2*9-5-6-1-3-7(4-2-6)8(10)11;1-2(3)4/h6-7H,1-4H2,(H,10,11);1-4H,(H,10,11);2-4H,1H3.
What are the key properties of 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol?
4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol has a molecular weight of 362.38 g/mol, XLogP of 1.97, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid;ethane-1,1-diol is sourced from PubChem (CID 70485783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).