methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate

C10H13NO2 — CID 54374048

IUPACmethyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=CN(C)C)C=C1
InChIInChI=1S/C10H13NO2/c1-11(2)7-8-4-5-9(6-8)10(12)13-3/h4-7H,1-3H3
InChIKeyUVFLQJUMNBSWMB-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.10
Rot. Bonds2

About methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate

methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate (PubChem CID 54374048) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate
PubChem CID54374048
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=CN(C)C)C=C1
InChIInChI=1S/C10H13NO2/c1-11(2)7-8-4-5-9(6-8)10(12)13-3/h4-7H,1-3H3
InChIKeyUVFLQJUMNBSWMB-UHFFFAOYSA-N
XLogP1.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate (CID 54374048) is methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate is COC(=O)C1=CC(=CN(C)C)C=C1.
What is the InChIKey of methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate?
The InChIKey is UVFLQJUMNBSWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-11(2)7-8-4-5-9(6-8)10(12)13-3/h4-7H,1-3H3.
What are the key properties of methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate?
methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 54374048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).