3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one

C11H15NO2 — CID 143990632

IUPAC3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one
SMILESC=C(/C=C\C1=C(C)C(=O)N(C)C1)OC
InChIInChI=1S/C11H15NO2/c1-8(14-4)5-6-10-7-12(3)11(13)9(10)2/h5-6H,1,7H2,2-4H3/b6-5-
InChIKeyNWUJBBTXELJLKX-WAYWQWQTSA-N
MW193.25 g/mol
LogP1.49
Rot. Bonds3

About 3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one

3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one (PubChem CID 143990632) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one
PubChem CID143990632
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one
SMILESC=C(/C=C\C1=C(C)C(=O)N(C)C1)OC
InChIInChI=1S/C11H15NO2/c1-8(14-4)5-6-10-7-12(3)11(13)9(10)2/h5-6H,1,7H2,2-4H3/b6-5-
InChIKeyNWUJBBTXELJLKX-WAYWQWQTSA-N
XLogP1.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

lithium N,N-diethyl-2-methoxybenzene-6-ide-1-carboxamide
CID 12460624
Dilithium;6-methoxy-2-methyl-3-oxo-1,4-dihydroisoindol-4-id-1-olate
CID 139217731
4-Fluoro-6-methoxy-2-methyl-1,6-dihydrocyclohepta[c]pyrrol-3-one
CID 143989236
4-(1-fluoroethyl)-3-[(Z)-3-methoxyprop-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143989427
4-Fluoro-6-methoxy-2-methyl-1,4-dihydrocyclohepta[c]pyrrol-3-one
CID 143989996
4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one
CID 143990218
4-Fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one
CID 143990806
3-[(Z)-4-ethoxypent-2-enyl]-4-(1-fluoroethenyl)-1-methyl-2H-pyrrol-5-one
CID 143990956
4-[(1Z)-1-fluoro-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one
CID 143990994
4-(1-fluoroethenyl)-3-[(Z)-3-methoxyprop-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143991028
4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143991487
N,N-diethyl-2H-pyran-4-carboxamide
CID 57247371

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one (CID 143990632) is 3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one is C=C(/C=C\C1=C(C)C(=O)N(C)C1)OC.
What is the InChIKey of 3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is NWUJBBTXELJLKX-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8(14-4)5-6-10-7-12(3)11(13)9(10)2/h5-6H,1,7H2,2-4H3/b6-5-.
What are the key properties of 3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one?
3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 193.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-3-methoxybuta-1,3-dienyl]-1,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 143990632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).