methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate

C10H15NO3 — CID 119053628

IUPACmethyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(=O)/C1=C\N(C)C
InChIInChI=1S/C10H15NO3/c1-11(2)6-8-7(10(13)14-3)4-5-9(8)12/h6-7H,4-5H2,1-3H3/b8-6-
InChIKeyNTUWAUMHSQFMBU-VURMDHGXSA-N
MW197.23 g/mol
LogP0.58
Rot. Bonds2

About methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate

methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate (PubChem CID 119053628) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate
PubChem CID119053628
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(=O)/C1=C\N(C)C
InChIInChI=1S/C10H15NO3/c1-11(2)6-8-7(10(13)14-3)4-5-9(8)12/h6-7H,4-5H2,1-3H3/b8-6-
InChIKeyNTUWAUMHSQFMBU-VURMDHGXSA-N
XLogP0.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.58
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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Related Compounds

methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate
CID 156729864
methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate
CID 67095895
methyl 2,4-dioxocyclohexane-1-carboxylate
CID 54185226
methyl 6-methoxy-4-oxo-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 146174124
methyl (3E)-3-ethylidene-4-oxocyclohexane-1-carboxylate
CID 165477777
methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate
CID 66489405
methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 2834712
methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate
CID 102218847
methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 3561151
(2E)-2-(dimethylaminomethylidene)-5-(2,2,2-trifluoroacetyl)cyclopentan-1-one
CID 91927246
(2E,3R)-2-ethylidene-3-prop-1-en-2-ylcyclopentan-1-one
CID 102287554
methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate
CID 6374552

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate (CID 119053628) is methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate is COC(=O)C1CCC(=O)/C1=C\N(C)C.
What is the InChIKey of methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate?
The InChIKey is NTUWAUMHSQFMBU-VURMDHGXSA-N. The full InChI is InChI=1S/C10H15NO3/c1-11(2)6-8-7(10(13)14-3)4-5-9(8)12/h6-7H,4-5H2,1-3H3/b8-6-.
What are the key properties of methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate?
methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 119053628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).