methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate

C16H14N2O3 — CID 54723120

IUPACmethyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCC(C#N)(c2ccc(C#N)cc2)C1
InChIInChI=1S/C16H14N2O3/c1-21-15(20)13-8-16(10-18,7-6-14(13)19)12-4-2-11(9-17)3-5-12/h2-5,19H,6-8H2,1H3
InChIKeyICNXWHXMEFYSSC-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.49
Rot. Bonds2

About methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate

methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate (PubChem CID 54723120) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate
PubChem CID54723120
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Namemethyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCC(C#N)(c2ccc(C#N)cc2)C1
InChIInChI=1S/C16H14N2O3/c1-21-15(20)13-8-16(10-18,7-6-14(13)19)12-4-2-11(9-17)3-5-12/h2-5,19H,6-8H2,1H3
InChIKeyICNXWHXMEFYSSC-UHFFFAOYSA-N
XLogP2.49
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate
CID 54723115
methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
CID 152635732
4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile
CID 138749196
cis-methyl (1S,5R)-5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate
CID 86312336
methyl (4S)-4-(4-cyanophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35692519
dimethyl 2-(4-cyanoanilino)-5-(4-isocyanoanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
CID 21058660
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
CID 46856381
[1-(4-cyanophenyl)cyclopropyl] N-tert-butylcarbamate
CID 178179804
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 4-(4-cyanophenyl)cubane-1-carboxylate
CID 177185351
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
methyl 6-cyano-1-ethylindole-2-carboxylate
CID 45095679

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate (CID 54723120) is methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate is COC(=O)C1=C(O)CCC(C#N)(c2ccc(C#N)cc2)C1.
What is the InChIKey of methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate?
The InChIKey is ICNXWHXMEFYSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-15(20)13-8-16(10-18,7-6-14(13)19)12-4-2-11(9-17)3-5-12/h2-5,19H,6-8H2,1H3.
What are the key properties of methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate?
methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-5-(4-cyanophenyl)-2-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 54723120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).