3-(1-methylpyrrol-2-yl)prop-2-enal

C8H9NO — CID 54354656

IUPAC3-(1-methylpyrrol-2-yl)prop-2-enal
SMILESCn1cccc1C=CC=O
InChIInChI=1S/C8H9NO/c1-9-6-2-4-8(9)5-3-7-10/h2-7H,1H3
InChIKeyUIGMRJNAMINTBB-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.24
Rot. Bonds2

About 3-(1-methylpyrrol-2-yl)prop-2-enal

3-(1-methylpyrrol-2-yl)prop-2-enal (PubChem CID 54354656) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 3-(1-methylpyrrol-2-yl)prop-2-enal.

Molecular Properties

Compound Name3-(1-methylpyrrol-2-yl)prop-2-enal
PubChem CID54354656
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name3-(1-methylpyrrol-2-yl)prop-2-enal
SMILESCn1cccc1C=CC=O
InChIInChI=1S/C8H9NO/c1-9-6-2-4-8(9)5-3-7-10/h2-7H,1H3
InChIKeyUIGMRJNAMINTBB-UHFFFAOYSA-N
XLogP1.24
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-2-yl)prop-2-enal?
The IUPAC name of 3-(1-methylpyrrol-2-yl)prop-2-enal (CID 54354656) is 3-(1-methylpyrrol-2-yl)prop-2-enal.
What is the SMILES notation for 3-(1-methylpyrrol-2-yl)prop-2-enal?
The canonical SMILES for 3-(1-methylpyrrol-2-yl)prop-2-enal is Cn1cccc1C=CC=O.
What is the InChIKey of 3-(1-methylpyrrol-2-yl)prop-2-enal?
The InChIKey is UIGMRJNAMINTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-9-6-2-4-8(9)5-3-7-10/h2-7H,1H3.
What are the key properties of 3-(1-methylpyrrol-2-yl)prop-2-enal?
3-(1-methylpyrrol-2-yl)prop-2-enal has a molecular weight of 135.17 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-2-yl)prop-2-enal is sourced from PubChem (CID 54354656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).