5-chloro-3,4-dihydro-1H-isochromene

C9H9ClO — CID 10821012

IUPAC5-chloro-3,4-dihydro-1H-isochromene
SMILESClc1cccc2c1CCOC2
InChIInChI=1S/C9H9ClO/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3H,4-6H2
InChIKeyLEJBPVGSBKOHKH-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.41
Rot. Bonds

About 5-chloro-3,4-dihydro-1H-isochromene

5-chloro-3,4-dihydro-1H-isochromene (PubChem CID 10821012) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 5-chloro-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name5-chloro-3,4-dihydro-1H-isochromene
PubChem CID10821012
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name5-chloro-3,4-dihydro-1H-isochromene
SMILESClc1cccc2c1CCOC2
InChIInChI=1S/C9H9ClO/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3H,4-6H2
InChIKeyLEJBPVGSBKOHKH-UHFFFAOYSA-N
XLogP2.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-chloro-3,4-dihydro-1H-isochromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,4-dihydro-1H-isochromene?
The IUPAC name of 5-chloro-3,4-dihydro-1H-isochromene (CID 10821012) is 5-chloro-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 5-chloro-3,4-dihydro-1H-isochromene?
The canonical SMILES for 5-chloro-3,4-dihydro-1H-isochromene is Clc1cccc2c1CCOC2.
What is the InChIKey of 5-chloro-3,4-dihydro-1H-isochromene?
The InChIKey is LEJBPVGSBKOHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3H,4-6H2.
What are the key properties of 5-chloro-3,4-dihydro-1H-isochromene?
5-chloro-3,4-dihydro-1H-isochromene has a molecular weight of 168.62 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 10821012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).