methyl 4-cyanocyclohexane-1-carboxylate

C9H13NO2 — CID 11389613

IUPACmethyl 4-cyanocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C#N)CC1
InChIInChI=1S/C9H13NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8H,2-5H2,1H3
InChIKeyCKMQWNDVUWBSKV-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.49
Rot. Bonds1

About methyl 4-cyanocyclohexane-1-carboxylate

methyl 4-cyanocyclohexane-1-carboxylate (PubChem CID 11389613) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 4-cyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyanocyclohexane-1-carboxylate
PubChem CID11389613
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 4-cyanocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C#N)CC1
InChIInChI=1S/C9H13NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8H,2-5H2,1H3
InChIKeyCKMQWNDVUWBSKV-UHFFFAOYSA-N
XLogP1.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-cyanocyclohexane-1-carboxylate
CID 10997650
Ethyl 2-cyano-2-cyclohexylacetate
CID 239612
trans-4-Cyanocyclohexanecarboxylic acid
CID 10130061
Methyl 1-cyanocyclohexane-1-carboxylate
CID 11182833
trans-4-(Cyanomethyl)cyclohexanecarboxylic Acid
CID 83669089
Methyl 4-(cyanomethyl)cyclohexane-1-carboxylate
CID 122359968
Methyl1-cyano-4,4-dimethylcyclohexane-1-carboxylate
CID 167720533
Methyl 3-cyano-5-methylhexanoate
CID 22486359
(S)-3-cyano-5-methyl hexanoic acid methyl ester
CID 46899498
Methyl 5-cyanohexanoate
CID 85531326
Ethyl 2-cyano-2-(4-methylcyclohexyl)acetate
CID 11543021
Methyl-2-butyl-3-cyanopropanoate
CID 15312094

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyanocyclohexane-1-carboxylate?
The IUPAC name of methyl 4-cyanocyclohexane-1-carboxylate (CID 11389613) is methyl 4-cyanocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-cyanocyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-cyanocyclohexane-1-carboxylate is COC(=O)C1CCC(C#N)CC1.
What is the InChIKey of methyl 4-cyanocyclohexane-1-carboxylate?
The InChIKey is CKMQWNDVUWBSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8H,2-5H2,1H3.
What are the key properties of methyl 4-cyanocyclohexane-1-carboxylate?
methyl 4-cyanocyclohexane-1-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyanocyclohexane-1-carboxylate is sourced from PubChem (CID 11389613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).