1-(5-chloro-3-pyridinyl)pent-1-en-3-one

C10H10ClNO — CID 90756056

IUPAC1-(5-chloro-3-pyridinyl)pent-1-en-3-one
SMILESCCC(=O)C=Cc1cncc(Cl)c1
InChIInChI=1S/C10H10ClNO/c1-2-10(13)4-3-8-5-9(11)7-12-6-8/h3-7H,2H2,1H3
InChIKeyIRWNWVBIUXRKBL-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.73
Rot. Bonds3

About 1-(5-chloro-3-pyridinyl)pent-1-en-3-one

1-(5-chloro-3-pyridinyl)pent-1-en-3-one (PubChem CID 90756056) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 1-(5-chloro-3-pyridinyl)pent-1-en-3-one.

Molecular Properties

Compound Name1-(5-chloro-3-pyridinyl)pent-1-en-3-one
PubChem CID90756056
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name1-(5-chloro-3-pyridinyl)pent-1-en-3-one
SMILESCCC(=O)C=Cc1cncc(Cl)c1
InChIInChI=1S/C10H10ClNO/c1-2-10(13)4-3-8-5-9(11)7-12-6-8/h3-7H,2H2,1H3
InChIKeyIRWNWVBIUXRKBL-UHFFFAOYSA-N
XLogP2.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.73
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-(5-chloro-3-pyridinyl)pent-1-en-3-one?
The IUPAC name of 1-(5-chloro-3-pyridinyl)pent-1-en-3-one (CID 90756056) is 1-(5-chloro-3-pyridinyl)pent-1-en-3-one.
What is the SMILES notation for 1-(5-chloro-3-pyridinyl)pent-1-en-3-one?
The canonical SMILES for 1-(5-chloro-3-pyridinyl)pent-1-en-3-one is CCC(=O)C=Cc1cncc(Cl)c1.
What is the InChIKey of 1-(5-chloro-3-pyridinyl)pent-1-en-3-one?
The InChIKey is IRWNWVBIUXRKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-2-10(13)4-3-8-5-9(11)7-12-6-8/h3-7H,2H2,1H3.
What are the key properties of 1-(5-chloro-3-pyridinyl)pent-1-en-3-one?
1-(5-chloro-3-pyridinyl)pent-1-en-3-one has a molecular weight of 195.65 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-pyridinyl)pent-1-en-3-one is sourced from PubChem (CID 90756056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).