3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one

C14H14Cl2O2 — CID 11140652

IUPAC3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one
SMILESO=C1c2ccccc2OC2(CCCCC2)C1(Cl)Cl
InChIInChI=1S/C14H14Cl2O2/c15-14(16)12(17)10-6-2-3-7-11(10)18-13(14)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2
InChIKeyWHKUTSVSZOOLNP-UHFFFAOYSA-N
MW285.17 g/mol
LogP4.14
Rot. Bonds

About 3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one

3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one (PubChem CID 11140652) has the molecular formula C14H14Cl2O2 and a molecular weight of 285.17 g/mol. Its IUPAC name is 3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one
PubChem CID11140652
Molecular FormulaC14H14Cl2O2
Molecular Weight285.17 g/mol
Exact Mass284.04
IUPAC Name3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one
SMILESO=C1c2ccccc2OC2(CCCCC2)C1(Cl)Cl
InChIInChI=1S/C14H14Cl2O2/c15-14(16)12(17)10-6-2-3-7-11(10)18-13(14)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2
InChIKeyWHKUTSVSZOOLNP-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite
CID 10756814
S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate
CID 10736121
3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one
CID 11837042
CID 10939991
CID 10939991
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
3,3-dichloro-1-oxaspiro[3.4]octan-2-one
CID 10607885
2,2-bis(trifluoromethyl)-1-benzofuran-3-one
CID 13384251
(3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite
CID 15189154
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306
spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one
CID 126827517

Frequently Asked Questions

What is the IUPAC name of 3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one?
The IUPAC name of 3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one (CID 11140652) is 3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one?
The canonical SMILES for 3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one is O=C1c2ccccc2OC2(CCCCC2)C1(Cl)Cl.
What is the InChIKey of 3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one?
The InChIKey is WHKUTSVSZOOLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O2/c15-14(16)12(17)10-6-2-3-7-11(10)18-13(14)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2.
What are the key properties of 3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one?
3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one has a molecular weight of 285.17 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 11140652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).