ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate

C16H17NO2 — CID 102350530

IUPACethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=C(c2ccc(C#N)cc2)C1
InChIInChI=1S/C16H17NO2/c1-2-19-16(18)15-5-3-4-14(10-15)13-8-6-12(11-17)7-9-13/h4,6-9,15H,2-3,5,10H2,1H3
InChIKeyORNNUHYNMVTWRC-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.30
Rot. Bonds3

About ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate

ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate (PubChem CID 102350530) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate
PubChem CID102350530
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Nameethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=C(c2ccc(C#N)cc2)C1
InChIInChI=1S/C16H17NO2/c1-2-19-16(18)15-5-3-4-14(10-15)13-8-6-12(11-17)7-9-13/h4,6-9,15H,2-3,5,10H2,1H3
InChIKeyORNNUHYNMVTWRC-UHFFFAOYSA-N
XLogP3.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[3-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]piperidine-4-carboxylate
CID 67142702
ethyl 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohex-3-ene-1-carboxylate
CID 91665568
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116
ethyl 2-cyanocyclohex-2-ene-1-carboxylate
CID 15051955
ethyl 3-(4,7,8-trichloroquinolin-2-yl)cyclohex-3-ene-1-carboxylate
CID 162750829
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
tert-butyl 3-cyanocyclohex-3-ene-1-carboxylate
CID 86729361
ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate
CID 2338003
ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108519415
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
ethyl 3-(oxomethylidene)cyclohexane-1-carboxylate
CID 137364089

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate (CID 102350530) is ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC=C(c2ccc(C#N)cc2)C1.
What is the InChIKey of ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is ORNNUHYNMVTWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-2-19-16(18)15-5-3-4-14(10-15)13-8-6-12(11-17)7-9-13/h4,6-9,15H,2-3,5,10H2,1H3.
What are the key properties of ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate?
ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyanophenyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102350530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).