1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one

C12H19NO2 — CID 79108839

IUPAC1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
SMILESCOCCCn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C12H19NO2/c1-10(2)12(14)11-5-7-13(9-11)6-4-8-15-3/h5,7,9-10H,4,6,8H2,1-3H3
InChIKeyQTDHFENUPPSRPI-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.36
Rot. Bonds6

About 1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one

1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one (PubChem CID 79108839) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
PubChem CID79108839
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
SMILESCOCCCn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C12H19NO2/c1-10(2)12(14)11-5-7-13(9-11)6-4-8-15-3/h5,7,9-10H,4,6,8H2,1-3H3
InChIKeyQTDHFENUPPSRPI-UHFFFAOYSA-N
XLogP2.36
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one (CID 79108839) is 1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one is COCCCn1ccc(C(=O)C(C)C)c1.
What is the InChIKey of 1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one?
The InChIKey is QTDHFENUPPSRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10(2)12(14)11-5-7-13(9-11)6-4-8-15-3/h5,7,9-10H,4,6,8H2,1-3H3.
What are the key properties of 1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one?
1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one has a molecular weight of 209.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxypropyl)pyrrol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 79108839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).