(E)-4-(3H-pyrrol-5-yl)but-3-en-2-one

C8H9NO — CID 161143656

IUPAC(E)-4-(3H-pyrrol-5-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=CCC=N1
InChIInChI=1S/C8H9NO/c1-7(10)4-5-8-3-2-6-9-8/h3-6H,2H2,1H3/b5-4+
InChIKeyAGRDQWKBRYEVFE-SNAWJCMRSA-N
MW135.17 g/mol
LogP1.49
Rot. Bonds2

About (E)-4-(3H-pyrrol-5-yl)but-3-en-2-one

(E)-4-(3H-pyrrol-5-yl)but-3-en-2-one (PubChem CID 161143656) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is (E)-4-(3H-pyrrol-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3H-pyrrol-5-yl)but-3-en-2-one
PubChem CID161143656
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name(E)-4-(3H-pyrrol-5-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=CCC=N1
InChIInChI=1S/C8H9NO/c1-7(10)4-5-8-3-2-6-9-8/h3-6H,2H2,1H3/b5-4+
InChIKeyAGRDQWKBRYEVFE-SNAWJCMRSA-N
XLogP1.49
TPSA29.43 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 ≤ 51.49
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)-4-(3H-pyrrol-5-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(3H-pyrrol-5-yl)but-3-en-2-one (CID 161143656) is (E)-4-(3H-pyrrol-5-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3H-pyrrol-5-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3H-pyrrol-5-yl)but-3-en-2-one is CC(=O)/C=C/C1=CCC=N1.
What is the InChIKey of (E)-4-(3H-pyrrol-5-yl)but-3-en-2-one?
The InChIKey is AGRDQWKBRYEVFE-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H9NO/c1-7(10)4-5-8-3-2-6-9-8/h3-6H,2H2,1H3/b5-4+.
What are the key properties of (E)-4-(3H-pyrrol-5-yl)but-3-en-2-one?
(E)-4-(3H-pyrrol-5-yl)but-3-en-2-one has a molecular weight of 135.17 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3H-pyrrol-5-yl)but-3-en-2-one is sourced from PubChem (CID 161143656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).