2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride

C9H13ClO — CID 124526975

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
SMILESO=C(Cl)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C9H13ClO/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2/t6-,7-,8+/m0/s1
InChIKeySGEBCUSJUMCJGH-BIIVOSGPSA-N
MW172.65 g/mol
LogP2.58
Rot. Bonds2

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride (PubChem CID 124526975) has the molecular formula C9H13ClO and a molecular weight of 172.65 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
PubChem CID124526975
Molecular FormulaC9H13ClO
Molecular Weight172.65 g/mol
Exact Mass172.07
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
SMILESO=C(Cl)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C9H13ClO/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2/t6-,7-,8+/m0/s1
InChIKeySGEBCUSJUMCJGH-BIIVOSGPSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-(2-bicyclo[2.2.1]heptanyl)-N,N-dimethylacetamide
CID 42910279
2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylcyclopentyl)ethanone
CID 115784897
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
1-[1-(aminomethyl)cyclopentyl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 116600831
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone
CID 63398230
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile
CID 112732099
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079735
1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 103311521
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828
2-(2-bicyclo[2.2.1]heptanyl)-N-[(4-chlorocyclohexyl)methyl]acetamide
CID 106133993

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride (CID 124526975) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride is O=C(Cl)C[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride?
The InChIKey is SGEBCUSJUMCJGH-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H13ClO/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2/t6-,7-,8+/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride has a molecular weight of 172.65 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride is sourced from PubChem (CID 124526975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).