1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one

C9H11NO2 — CID 175915228

IUPAC1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)n1cccc1COC
InChIInChI=1S/C9H11NO2/c1-3-9(11)10-6-4-5-8(10)7-12-2/h3-6H,1,7H2,2H3
InChIKeyNPPUVPOXZRKOKC-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.46
Rot. Bonds3

About 1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one

1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one (PubChem CID 175915228) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one
PubChem CID175915228
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)n1cccc1COC
InChIInChI=1S/C9H11NO2/c1-3-9(11)10-6-4-5-8(10)7-12-2/h3-6H,1,7H2,2H3
InChIKeyNPPUVPOXZRKOKC-UHFFFAOYSA-N
XLogP1.46
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one (CID 175915228) is 1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one is C=CC(=O)n1cccc1COC.
What is the InChIKey of 1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one?
The InChIKey is NPPUVPOXZRKOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-3-9(11)10-6-4-5-8(10)7-12-2/h3-6H,1,7H2,2H3.
What are the key properties of 1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one?
1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one has a molecular weight of 165.19 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethyl)pyrrol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175915228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).