methyl 1-cyanocyclohexane-1-carboxylate

C9H13NO2 — CID 11182833

IUPACmethyl 1-cyanocyclohexane-1-carboxylate
SMILESCOC(=O)C1(C#N)CCCCC1
InChIInChI=1S/C9H13NO2/c1-12-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3
InChIKeyPVFHKRCUWUPRFA-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.63
Rot. Bonds1

About methyl 1-cyanocyclohexane-1-carboxylate

methyl 1-cyanocyclohexane-1-carboxylate (PubChem CID 11182833) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 1-cyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyanocyclohexane-1-carboxylate
PubChem CID11182833
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 1-cyanocyclohexane-1-carboxylate
SMILESCOC(=O)C1(C#N)CCCCC1
InChIInChI=1S/C9H13NO2/c1-12-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3
InChIKeyPVFHKRCUWUPRFA-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyanocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-cyanocyclohexane-1-carboxylate (CID 11182833) is methyl 1-cyanocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-cyanocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-cyanocyclohexane-1-carboxylate is COC(=O)C1(C#N)CCCCC1.
What is the InChIKey of methyl 1-cyanocyclohexane-1-carboxylate?
The InChIKey is PVFHKRCUWUPRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-12-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3.
What are the key properties of methyl 1-cyanocyclohexane-1-carboxylate?
methyl 1-cyanocyclohexane-1-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyanocyclohexane-1-carboxylate is sourced from PubChem (CID 11182833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).