1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride

C15H15ClO3 — CID 16680804

IUPAC1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride
SMILESO=C1OC2(CCCCC2)C(C(=O)Cl)c2ccccc21
InChIInChI=1S/C15H15ClO3/c16-13(17)12-10-6-2-3-7-11(10)14(18)19-15(12)8-4-1-5-9-15/h2-3,6-7,12H,1,4-5,8-9H2
InChIKeyKMDJKWLOHFAXTA-UHFFFAOYSA-N
MW278.73 g/mol
LogP3.41
Rot. Bonds1

About 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride

1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride (PubChem CID 16680804) has the molecular formula C15H15ClO3 and a molecular weight of 278.73 g/mol. Its IUPAC name is 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride.

Molecular Properties

Compound Name1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride
PubChem CID16680804
Molecular FormulaC15H15ClO3
Molecular Weight278.73 g/mol
Exact Mass278.07
IUPAC Name1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride
SMILESO=C1OC2(CCCCC2)C(C(=O)Cl)c2ccccc21
InChIInChI=1S/C15H15ClO3/c16-13(17)12-10-6-2-3-7-11(10)14(18)19-15(12)8-4-1-5-9-15/h2-3,6-7,12H,1,4-5,8-9H2
InChIKeyKMDJKWLOHFAXTA-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride?
The IUPAC name of 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride (CID 16680804) is 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride.
What is the SMILES notation for 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride?
The canonical SMILES for 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride is O=C1OC2(CCCCC2)C(C(=O)Cl)c2ccccc21.
What is the InChIKey of 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride?
The InChIKey is KMDJKWLOHFAXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3/c16-13(17)12-10-6-2-3-7-11(10)14(18)19-15(12)8-4-1-5-9-15/h2-3,6-7,12H,1,4-5,8-9H2.
What are the key properties of 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride?
1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride has a molecular weight of 278.73 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride is sourced from PubChem (CID 16680804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).