4-(1-chloroethyl)-3,4-dihydro-1H-isochromene

C11H13ClO — CID 107150369

IUPAC4-(1-chloroethyl)-3,4-dihydro-1H-isochromene
SMILESCC(Cl)C1COCc2ccccc21
InChIInChI=1S/C11H13ClO/c1-8(12)11-7-13-6-9-4-2-3-5-10(9)11/h2-5,8,11H,6-7H2,1H3
InChIKeyVKQFFHLZVQCVSF-UHFFFAOYSA-N
MW196.68 g/mol
LogP2.93
Rot. Bonds1

About 4-(1-chloroethyl)-3,4-dihydro-1H-isochromene

4-(1-chloroethyl)-3,4-dihydro-1H-isochromene (PubChem CID 107150369) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 4-(1-chloroethyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name4-(1-chloroethyl)-3,4-dihydro-1H-isochromene
PubChem CID107150369
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name4-(1-chloroethyl)-3,4-dihydro-1H-isochromene
SMILESCC(Cl)C1COCc2ccccc21
InChIInChI=1S/C11H13ClO/c1-8(12)11-7-13-6-9-4-2-3-5-10(9)11/h2-5,8,11H,6-7H2,1H3
InChIKeyVKQFFHLZVQCVSF-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of 4-(1-chloroethyl)-3,4-dihydro-1H-isochromene (CID 107150369) is 4-(1-chloroethyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 4-(1-chloroethyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 4-(1-chloroethyl)-3,4-dihydro-1H-isochromene is CC(Cl)C1COCc2ccccc21.
What is the InChIKey of 4-(1-chloroethyl)-3,4-dihydro-1H-isochromene?
The InChIKey is VKQFFHLZVQCVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-8(12)11-7-13-6-9-4-2-3-5-10(9)11/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 4-(1-chloroethyl)-3,4-dihydro-1H-isochromene?
4-(1-chloroethyl)-3,4-dihydro-1H-isochromene has a molecular weight of 196.68 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 107150369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).