3-(chloromethyl)-1H-indene

C10H9Cl — CID 55301076

IUPAC3-(chloromethyl)-1H-indene
SMILESClCC1=CCc2ccccc21
InChIInChI=1S/C10H9Cl/c11-7-9-6-5-8-3-1-2-4-10(8)9/h1-4,6H,5,7H2
InChIKeyPSPGOJKLAXSXSN-UHFFFAOYSA-N
MW164.63 g/mol
LogP2.86
Rot. Bonds1

About 3-(chloromethyl)-1H-indene

3-(chloromethyl)-1H-indene (PubChem CID 55301076) has the molecular formula C10H9Cl and a molecular weight of 164.63 g/mol. Its IUPAC name is 3-(chloromethyl)-1H-indene.

Molecular Properties

Compound Name3-(chloromethyl)-1H-indene
PubChem CID55301076
Molecular FormulaC10H9Cl
Molecular Weight164.63 g/mol
Exact Mass164.04
IUPAC Name3-(chloromethyl)-1H-indene
SMILESClCC1=CCc2ccccc21
InChIInChI=1S/C10H9Cl/c11-7-9-6-5-8-3-1-2-4-10(8)9/h1-4,6H,5,7H2
InChIKeyPSPGOJKLAXSXSN-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-(chloromethyl)-1H-indene?
The IUPAC name of 3-(chloromethyl)-1H-indene (CID 55301076) is 3-(chloromethyl)-1H-indene.
What is the SMILES notation for 3-(chloromethyl)-1H-indene?
The canonical SMILES for 3-(chloromethyl)-1H-indene is ClCC1=CCc2ccccc21.
What is the InChIKey of 3-(chloromethyl)-1H-indene?
The InChIKey is PSPGOJKLAXSXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl/c11-7-9-6-5-8-3-1-2-4-10(8)9/h1-4,6H,5,7H2.
What are the key properties of 3-(chloromethyl)-1H-indene?
3-(chloromethyl)-1H-indene has a molecular weight of 164.63 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1H-indene is sourced from PubChem (CID 55301076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).