4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one

C9H9ClO — CID 177466572

IUPAC4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one
SMILESO=C(CCCCl)C1=C=CC=C1
InChIInChI=1S/C9H9ClO/c10-7-3-6-9(11)8-4-1-2-5-8/h1-2,4H,3,6-7H2
InChIKeyFWKODLRGMVSRIZ-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.23
Rot. Bonds4

About 4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one

4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one (PubChem CID 177466572) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one.

Molecular Properties

Compound Name4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one
PubChem CID177466572
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one
SMILESO=C(CCCCl)C1=C=CC=C1
InChIInChI=1S/C9H9ClO/c10-7-3-6-9(11)8-4-1-2-5-8/h1-2,4H,3,6-7H2
InChIKeyFWKODLRGMVSRIZ-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one?
The IUPAC name of 4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one (CID 177466572) is 4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one.
What is the SMILES notation for 4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one?
The canonical SMILES for 4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one is O=C(CCCCl)C1=C=CC=C1.
What is the InChIKey of 4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one?
The InChIKey is FWKODLRGMVSRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c10-7-3-6-9(11)8-4-1-2-5-8/h1-2,4H,3,6-7H2.
What are the key properties of 4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one?
4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one has a molecular weight of 168.62 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-cyclopenta-1,2,4-trien-1-ylbutan-1-one is sourced from PubChem (CID 177466572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).