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

C12H19NO3 — CID 67095895

IUPACmethyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate
SMILESCOC(=O)C1CCCCC(=CN(C)C)C1=O
InChIInChI=1S/C12H19NO3/c1-13(2)8-9-6-4-5-7-10(11(9)14)12(15)16-3/h8,10H,4-7H2,1-3H3
InChIKeyFOWCTFGHZSNXIV-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.36
Rot. Bonds2

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

methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate (PubChem CID 67095895) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate
PubChem CID67095895
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate
SMILESCOC(=O)C1CCCCC(=CN(C)C)C1=O
InChIInChI=1S/C12H19NO3/c1-13(2)8-9-6-4-5-7-10(11(9)14)12(15)16-3/h8,10H,4-7H2,1-3H3
InChIKeyFOWCTFGHZSNXIV-UHFFFAOYSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate?
The IUPAC name of methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate (CID 67095895) is methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate is COC(=O)C1CCCCC(=CN(C)C)C1=O.
What is the InChIKey of methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate?
The InChIKey is FOWCTFGHZSNXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-13(2)8-9-6-4-5-7-10(11(9)14)12(15)16-3/h8,10H,4-7H2,1-3H3.
What are the key properties of methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate?
methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 67095895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).