1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one

C13H19NO — CID 89468908

IUPAC1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one
SMILESC=C/C=C\C1=C(C)CCN1C(=O)C(C)C
InChIInChI=1S/C13H19NO/c1-5-6-7-12-11(4)8-9-14(12)13(15)10(2)3/h5-7,10H,1,8-9H2,2-4H3/b7-6-
InChIKeyQGQFPMVIZBWLRU-SREVYHEPSA-N
MW205.30 g/mol
LogP2.89
Rot. Bonds3

About 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one

1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one (PubChem CID 89468908) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one
PubChem CID89468908
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one
SMILESC=C/C=C\C1=C(C)CCN1C(=O)C(C)C
InChIInChI=1S/C13H19NO/c1-5-6-7-12-11(4)8-9-14(12)13(15)10(2)3/h5-7,10H,1,8-9H2,2-4H3/b7-6-
InChIKeyQGQFPMVIZBWLRU-SREVYHEPSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one (CID 89468908) is 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one is C=C/C=C\C1=C(C)CCN1C(=O)C(C)C.
What is the InChIKey of 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one?
The InChIKey is QGQFPMVIZBWLRU-SREVYHEPSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-6-7-12-11(4)8-9-14(12)13(15)10(2)3/h5-7,10H,1,8-9H2,2-4H3/b7-6-.
What are the key properties of 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one?
1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 89468908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).