1-chloro-3-cyclopropylbutan-2-one

C7H11ClO — CID 83152122

IUPAC1-chloro-3-cyclopropylbutan-2-one
SMILESCC(C(=O)CCl)C1CC1
InChIInChI=1S/C7H11ClO/c1-5(6-2-3-6)7(9)4-8/h5-6H,2-4H2,1H3
InChIKeyGSAOYPPAPVOKMQ-UHFFFAOYSA-N
MW146.62 g/mol
LogP1.84
Rot. Bonds3

About 1-chloro-3-cyclopropylbutan-2-one

1-chloro-3-cyclopropylbutan-2-one (PubChem CID 83152122) has the molecular formula C7H11ClO and a molecular weight of 146.62 g/mol. Its IUPAC name is 1-chloro-3-cyclopropylbutan-2-one.

Molecular Properties

Compound Name1-chloro-3-cyclopropylbutan-2-one
PubChem CID83152122
Molecular FormulaC7H11ClO
Molecular Weight146.62 g/mol
Exact Mass146.05
IUPAC Name1-chloro-3-cyclopropylbutan-2-one
SMILESCC(C(=O)CCl)C1CC1
InChIInChI=1S/C7H11ClO/c1-5(6-2-3-6)7(9)4-8/h5-6H,2-4H2,1H3
InChIKeyGSAOYPPAPVOKMQ-UHFFFAOYSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 51.84
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 1-chloro-3-cyclopropylbutan-2-one?
The IUPAC name of 1-chloro-3-cyclopropylbutan-2-one (CID 83152122) is 1-chloro-3-cyclopropylbutan-2-one.
What is the SMILES notation for 1-chloro-3-cyclopropylbutan-2-one?
The canonical SMILES for 1-chloro-3-cyclopropylbutan-2-one is CC(C(=O)CCl)C1CC1.
What is the InChIKey of 1-chloro-3-cyclopropylbutan-2-one?
The InChIKey is GSAOYPPAPVOKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO/c1-5(6-2-3-6)7(9)4-8/h5-6H,2-4H2,1H3.
What are the key properties of 1-chloro-3-cyclopropylbutan-2-one?
1-chloro-3-cyclopropylbutan-2-one has a molecular weight of 146.62 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-cyclopropylbutan-2-one is sourced from PubChem (CID 83152122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).