1-(3-cyanophenyl)cyclohexane-1-carboxylic acid

C14H15NO2 — CID 117330593

IUPAC1-(3-cyanophenyl)cyclohexane-1-carboxylic acid
SMILESN#Cc1cccc(C2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C14H15NO2/c15-10-11-5-4-6-12(9-11)14(13(16)17)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H,16,17)
InChIKeyNXSUEAJYGCLKTJ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.84
Rot. Bonds2

About 1-(3-cyanophenyl)cyclohexane-1-carboxylic acid

1-(3-cyanophenyl)cyclohexane-1-carboxylic acid (PubChem CID 117330593) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(3-cyanophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanophenyl)cyclohexane-1-carboxylic acid
PubChem CID117330593
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-(3-cyanophenyl)cyclohexane-1-carboxylic acid
SMILESN#Cc1cccc(C2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C14H15NO2/c15-10-11-5-4-6-12(9-11)14(13(16)17)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H,16,17)
InChIKeyNXSUEAJYGCLKTJ-UHFFFAOYSA-N
XLogP2.84
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 117050284
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CID 117047003
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CID 141367616
3-(1-methylcyclopentyl)benzonitrile
CID 23371913
1-(3-bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
1-[3-(2-fluoroethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117379310
1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
CID 169487328
1-[(3-cyanophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114994248
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
1-[3-[carbamoyl(methyl)amino]phenyl]cyclopentane-1-carboxylic acid
CID 117410310
1-[3-(methanesulfonamido)phenyl]cyclopentane-1-carboxylic acid
CID 117455529
1-(3-cycloheptylphenyl)cyclopropane-1-carboxylic acid
CID 117399711

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-cyanophenyl)cyclohexane-1-carboxylic acid (CID 117330593) is 1-(3-cyanophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-cyanophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-cyanophenyl)cyclohexane-1-carboxylic acid is N#Cc1cccc(C2(C(=O)O)CCCCC2)c1.
What is the InChIKey of 1-(3-cyanophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is NXSUEAJYGCLKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c15-10-11-5-4-6-12(9-11)14(13(16)17)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H,16,17).
What are the key properties of 1-(3-cyanophenyl)cyclohexane-1-carboxylic acid?
1-(3-cyanophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117330593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).