2-chloro-1-spiro[2.4]heptan-2-ylethanone

C9H13ClO — CID 155821063

IUPAC2-chloro-1-spiro[2.4]heptan-2-ylethanone
SMILESO=C(CCl)C1CC12CCCC2
InChIInChI=1S/C9H13ClO/c10-6-8(11)7-5-9(7)3-1-2-4-9/h7H,1-6H2
InChIKeyAHGTVLBVSJOKFA-UHFFFAOYSA-N
MW172.65 g/mol
LogP2.37
Rot. Bonds2

About 2-chloro-1-spiro[2.4]heptan-2-ylethanone

2-chloro-1-spiro[2.4]heptan-2-ylethanone (PubChem CID 155821063) has the molecular formula C9H13ClO and a molecular weight of 172.65 g/mol. Its IUPAC name is 2-chloro-1-spiro[2.4]heptan-2-ylethanone.

Molecular Properties

Compound Name2-chloro-1-spiro[2.4]heptan-2-ylethanone
PubChem CID155821063
Molecular FormulaC9H13ClO
Molecular Weight172.65 g/mol
Exact Mass172.07
IUPAC Name2-chloro-1-spiro[2.4]heptan-2-ylethanone
SMILESO=C(CCl)C1CC12CCCC2
InChIInChI=1S/C9H13ClO/c10-6-8(11)7-5-9(7)3-1-2-4-9/h7H,1-6H2
InChIKeyAHGTVLBVSJOKFA-UHFFFAOYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.65
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-3-cyclopentylpropan-2-one
CID 80146045
1-{Bicyclo[3.1.0]hexan-3-yl}-2-chloroethan-1-one
CID 80473507
2-Chloro-1-(spiro(2.5)octan-6-yl)ethan-1-one
CID 146049026
2-Chloro-1-{spiro[2.5]octan-1-yl}ethan-1-one
CID 146155434
2-Chloro-1-(spiro(2.4)heptan-5-yl)ethan-1-one
CID 146155592
1-(Bicyclo(3.1.0)hexan-1-yl)-2-chloroethan-1-one
CID 154577230
2-Chloro-1-{spiro[2.3]hexan-1-yl}ethan-1-one
CID 154577562
2-Chloro-1-(spiro(2.5)octan-5-yl)ethan-1-one
CID 154578065
rac-2-chloro-1-[(1R,2R)-2-propylcyclopropyl]ethan-1-one
CID 154814213
1-Chloro-3-{spiro[2.4]heptan-4-yl}propan-2-one
CID 154814427
1-Chloro-3-{spiro[2.5]octan-4-yl}propan-2-one
CID 154814520
1-Chloro-4-[(1R,2R)-2-methylcyclopropyl]butan-2-one
CID 155820365

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-spiro[2.4]heptan-2-ylethanone?
The IUPAC name of 2-chloro-1-spiro[2.4]heptan-2-ylethanone (CID 155821063) is 2-chloro-1-spiro[2.4]heptan-2-ylethanone.
What is the SMILES notation for 2-chloro-1-spiro[2.4]heptan-2-ylethanone?
The canonical SMILES for 2-chloro-1-spiro[2.4]heptan-2-ylethanone is O=C(CCl)C1CC12CCCC2.
What is the InChIKey of 2-chloro-1-spiro[2.4]heptan-2-ylethanone?
The InChIKey is AHGTVLBVSJOKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO/c10-6-8(11)7-5-9(7)3-1-2-4-9/h7H,1-6H2.
What are the key properties of 2-chloro-1-spiro[2.4]heptan-2-ylethanone?
2-chloro-1-spiro[2.4]heptan-2-ylethanone has a molecular weight of 172.65 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-spiro[2.4]heptan-2-ylethanone is sourced from PubChem (CID 155821063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).