1-pyrrol-1-ylhex-2-en-1-one

C10H13NO — CID 72789565

IUPAC1-pyrrol-1-ylhex-2-en-1-one
SMILESCCCC=CC(=O)n1cccc1
InChIInChI=1S/C10H13NO/c1-2-3-4-7-10(12)11-8-5-6-9-11/h4-9H,2-3H2,1H3
InChIKeyAUMQRBPFDFQOHQ-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.48
Rot. Bonds3

About 1-pyrrol-1-ylhex-2-en-1-one

1-pyrrol-1-ylhex-2-en-1-one (PubChem CID 72789565) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-pyrrol-1-ylhex-2-en-1-one.

Molecular Properties

Compound Name1-pyrrol-1-ylhex-2-en-1-one
PubChem CID72789565
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-pyrrol-1-ylhex-2-en-1-one
SMILESCCCC=CC(=O)n1cccc1
InChIInChI=1S/C10H13NO/c1-2-3-4-7-10(12)11-8-5-6-9-11/h4-9H,2-3H2,1H3
InChIKeyAUMQRBPFDFQOHQ-UHFFFAOYSA-N
XLogP2.48
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.48
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 1-pyrrol-1-ylhex-2-en-1-one?
The IUPAC name of 1-pyrrol-1-ylhex-2-en-1-one (CID 72789565) is 1-pyrrol-1-ylhex-2-en-1-one.
What is the SMILES notation for 1-pyrrol-1-ylhex-2-en-1-one?
The canonical SMILES for 1-pyrrol-1-ylhex-2-en-1-one is CCCC=CC(=O)n1cccc1.
What is the InChIKey of 1-pyrrol-1-ylhex-2-en-1-one?
The InChIKey is AUMQRBPFDFQOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-2-3-4-7-10(12)11-8-5-6-9-11/h4-9H,2-3H2,1H3.
What are the key properties of 1-pyrrol-1-ylhex-2-en-1-one?
1-pyrrol-1-ylhex-2-en-1-one has a molecular weight of 163.22 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrol-1-ylhex-2-en-1-one is sourced from PubChem (CID 72789565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).