6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol

C13H15ClO2 — CID 114714497

IUPAC6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol
SMILESOC1CC(C2CCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C13H15ClO2/c14-9-4-5-12-10(6-9)11(15)7-13(16-12)8-2-1-3-8/h4-6,8,11,13,15H,1-3,7H2
InChIKeyPDXLJELDRUNCNH-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.32
Rot. Bonds1

About 6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol

6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol (PubChem CID 114714497) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol
PubChem CID114714497
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol
SMILESOC1CC(C2CCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C13H15ClO2/c14-9-4-5-12-10(6-9)11(15)7-13(16-12)8-2-1-3-8/h4-6,8,11,13,15H,1-3,7H2
InChIKeyPDXLJELDRUNCNH-UHFFFAOYSA-N
XLogP3.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol (CID 114714497) is 6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol is OC1CC(C2CCC2)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is PDXLJELDRUNCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c14-9-4-5-12-10(6-9)11(15)7-13(16-12)8-2-1-3-8/h4-6,8,11,13,15H,1-3,7H2.
What are the key properties of 6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol?
6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 238.71 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclobutyl-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 114714497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).