[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate

C12H16N2O3 — CID 18358828

IUPAC[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate
SMILESN#CC(C#N)C(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C12H16N2O3/c13-5-11(6-14)12(16)17-8-10-3-1-9(7-15)2-4-10/h9-11,15H,1-4,7-8H2
InChIKeyYDMKZYIEMMKSRZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.99
Rot. Bonds4

About [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate

[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate (PubChem CID 18358828) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate
PubChem CID18358828
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate
SMILESN#CC(C#N)C(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C12H16N2O3/c13-5-11(6-14)12(16)17-8-10-3-1-9(7-15)2-4-10/h9-11,15H,1-4,7-8H2
InChIKeyYDMKZYIEMMKSRZ-UHFFFAOYSA-N
XLogP0.99
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate (CID 18358828) is [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate is N#CC(C#N)C(=O)OCC1CCC(CO)CC1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate?
The InChIKey is YDMKZYIEMMKSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-5-11(6-14)12(16)17-8-10-3-1-9(7-15)2-4-10/h9-11,15H,1-4,7-8H2.
What are the key properties of [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate?
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate has a molecular weight of 236.27 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate is sourced from PubChem (CID 18358828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).