5-(chloromethyl)-3,4-dihydro-1H-isochromene

C10H11ClO — CID 124706944

IUPAC5-(chloromethyl)-3,4-dihydro-1H-isochromene
SMILESClCc1cccc2c1CCOC2
InChIInChI=1S/C10H11ClO/c11-6-8-2-1-3-9-7-12-5-4-10(8)9/h1-3H,4-7H2
InChIKeyJCVBDQNLPIIWIF-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.50
Rot. Bonds1

About 5-(chloromethyl)-3,4-dihydro-1H-isochromene

5-(chloromethyl)-3,4-dihydro-1H-isochromene (PubChem CID 124706944) has the molecular formula C10H11ClO and a molecular weight of 182.65 g/mol. Its IUPAC name is 5-(chloromethyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name5-(chloromethyl)-3,4-dihydro-1H-isochromene
PubChem CID124706944
Molecular FormulaC10H11ClO
Molecular Weight182.65 g/mol
Exact Mass182.05
IUPAC Name5-(chloromethyl)-3,4-dihydro-1H-isochromene
SMILESClCc1cccc2c1CCOC2
InChIInChI=1S/C10H11ClO/c11-6-8-2-1-3-9-7-12-5-4-10(8)9/h1-3H,4-7H2
InChIKeyJCVBDQNLPIIWIF-UHFFFAOYSA-N
XLogP2.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.50
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 5-(chloromethyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of 5-(chloromethyl)-3,4-dihydro-1H-isochromene (CID 124706944) is 5-(chloromethyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 5-(chloromethyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 5-(chloromethyl)-3,4-dihydro-1H-isochromene is ClCc1cccc2c1CCOC2.
What is the InChIKey of 5-(chloromethyl)-3,4-dihydro-1H-isochromene?
The InChIKey is JCVBDQNLPIIWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO/c11-6-8-2-1-3-9-7-12-5-4-10(8)9/h1-3H,4-7H2.
What are the key properties of 5-(chloromethyl)-3,4-dihydro-1H-isochromene?
5-(chloromethyl)-3,4-dihydro-1H-isochromene has a molecular weight of 182.65 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 124706944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).