methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate

C11H15NO2 — CID 5375316

IUPACmethyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C/C(=C(\C)N(C)C)C=C1
InChIInChI=1S/C11H15NO2/c1-8(12(2)3)9-5-6-10(7-9)11(13)14-4/h5-7H,1-4H3/b9-8+
InChIKeyQAFZVRYAEYRTJY-CMDGGOBGSA-N
MW193.25 g/mol
LogP1.49
Rot. Bonds2

About methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate

methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate (PubChem CID 5375316) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate
PubChem CID5375316
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C/C(=C(\C)N(C)C)C=C1
InChIInChI=1S/C11H15NO2/c1-8(12(2)3)9-5-6-10(7-9)11(13)14-4/h5-7H,1-4H3/b9-8+
InChIKeyQAFZVRYAEYRTJY-CMDGGOBGSA-N
XLogP1.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (5E,7Z,9Z)-benzo[8]annulene-6-carboxylate
CID 121232941
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methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate
CID 91354029
methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 141342979
methyl 3-formyl-5-methylcyclohepta-1,3,6-triene-1-carboxylate
CID 123984218
methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 139946039
methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate
CID 175058863
methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate
CID 167170113
methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate
CID 132819276
[4-methoxycarbonyl-6-[(3S,4R)-4-methyloxolan-3-yl]iminocyclohexa-2,4-dien-1-ylidene]azanium
CID 171732557
methyl 5-iodocyclopenta-1,4-diene-1-carboxylate
CID 59648499
methyl 2-chloro-1H-pyridazine-4-carboxylate
CID 137404720

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate (CID 5375316) is methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate is COC(=O)C1=C/C(=C(\C)N(C)C)C=C1.
What is the InChIKey of methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate?
The InChIKey is QAFZVRYAEYRTJY-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8(12(2)3)9-5-6-10(7-9)11(13)14-4/h5-7H,1-4H3/b9-8+.
What are the key properties of methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate?
methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 5375316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).