methyl 1-cyano-4-oxocyclohexane-1-carboxylate

C9H11NO3 — CID 10821265

IUPACmethyl 1-cyano-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(C#N)CCC(=O)CC1
InChIInChI=1S/C9H11NO3/c1-13-8(12)9(6-10)4-2-7(11)3-5-9/h2-5H2,1H3
InChIKeyPHZBLMUMDUECQQ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.81
Rot. Bonds1

About methyl 1-cyano-4-oxocyclohexane-1-carboxylate

methyl 1-cyano-4-oxocyclohexane-1-carboxylate (PubChem CID 10821265) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 1-cyano-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyano-4-oxocyclohexane-1-carboxylate
PubChem CID10821265
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 1-cyano-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(C#N)CCC(=O)CC1
InChIInChI=1S/C9H11NO3/c1-13-8(12)9(6-10)4-2-7(11)3-5-9/h2-5H2,1H3
InChIKeyPHZBLMUMDUECQQ-UHFFFAOYSA-N
XLogP0.81
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-cyano-4-oxocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyano-4-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-cyano-4-oxocyclohexane-1-carboxylate (CID 10821265) is methyl 1-cyano-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-cyano-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-cyano-4-oxocyclohexane-1-carboxylate is COC(=O)C1(C#N)CCC(=O)CC1.
What is the InChIKey of methyl 1-cyano-4-oxocyclohexane-1-carboxylate?
The InChIKey is PHZBLMUMDUECQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-8(12)9(6-10)4-2-7(11)3-5-9/h2-5H2,1H3.
What are the key properties of methyl 1-cyano-4-oxocyclohexane-1-carboxylate?
methyl 1-cyano-4-oxocyclohexane-1-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyano-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10821265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).