methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate

C11H17NO3 — CID 156729864

IUPACmethyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(=O)C1=CN(C)C
InChIInChI=1S/C11H17NO3/c1-12(2)7-9-8(11(14)15-3)5-4-6-10(9)13/h7-8H,4-6H2,1-3H3
InChIKeyPVDJDQPOROUIRR-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.97
Rot. Bonds2

About methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate

methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate (PubChem CID 156729864) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate
PubChem CID156729864
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(=O)C1=CN(C)C
InChIInChI=1S/C11H17NO3/c1-12(2)7-9-8(11(14)15-3)5-4-6-10(9)13/h7-8H,4-6H2,1-3H3
InChIKeyPVDJDQPOROUIRR-UHFFFAOYSA-N
XLogP0.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate (CID 156729864) is methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate is COC(=O)C1CCCC(=O)C1=CN(C)C.
What is the InChIKey of methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate?
The InChIKey is PVDJDQPOROUIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-12(2)7-9-8(11(14)15-3)5-4-6-10(9)13/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate?
methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 156729864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).