(E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one

C9H11NO — CID 160973569

IUPAC(E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one
SMILESCCC(=O)/C=C/C1=CCC=N1
InChIInChI=1S/C9H11NO/c1-2-9(11)6-5-8-4-3-7-10-8/h4-7H,2-3H2,1H3/b6-5+
InChIKeyINRYOHKLQJLLCH-AATRIKPKSA-N
MW149.19 g/mol
LogP1.88
Rot. Bonds3

About (E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one

(E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one (PubChem CID 160973569) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is (E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one
PubChem CID160973569
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name(E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one
SMILESCCC(=O)/C=C/C1=CCC=N1
InChIInChI=1S/C9H11NO/c1-2-9(11)6-5-8-4-3-7-10-8/h4-7H,2-3H2,1H3/b6-5+
InChIKeyINRYOHKLQJLLCH-AATRIKPKSA-N
XLogP1.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one?
The IUPAC name of (E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one (CID 160973569) is (E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one?
The canonical SMILES for (E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one is CCC(=O)/C=C/C1=CCC=N1.
What is the InChIKey of (E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one?
The InChIKey is INRYOHKLQJLLCH-AATRIKPKSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-9(11)6-5-8-4-3-7-10-8/h4-7H,2-3H2,1H3/b6-5+.
What are the key properties of (E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one?
(E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one has a molecular weight of 149.19 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3H-pyrrol-5-yl)pent-1-en-3-one is sourced from PubChem (CID 160973569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).