3-chloro-4-methyl-1H-indene-2-carbaldehyde

C11H9ClO — CID 56663122

IUPAC3-chloro-4-methyl-1H-indene-2-carbaldehyde
SMILESCc1cccc2c1C(Cl)=C(C=O)C2
InChIInChI=1S/C11H9ClO/c1-7-3-2-4-8-5-9(6-13)11(12)10(7)8/h2-4,6H,5H2,1H3
InChIKeyBMSZJUIGAHSSDO-UHFFFAOYSA-N
MW192.65 g/mol
LogP2.70
Rot. Bonds1

About 3-chloro-4-methyl-1H-indene-2-carbaldehyde

3-chloro-4-methyl-1H-indene-2-carbaldehyde (PubChem CID 56663122) has the molecular formula C11H9ClO and a molecular weight of 192.65 g/mol. Its IUPAC name is 3-chloro-4-methyl-1H-indene-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-4-methyl-1H-indene-2-carbaldehyde
PubChem CID56663122
Molecular FormulaC11H9ClO
Molecular Weight192.65 g/mol
Exact Mass192.03
IUPAC Name3-chloro-4-methyl-1H-indene-2-carbaldehyde
SMILESCc1cccc2c1C(Cl)=C(C=O)C2
InChIInChI=1S/C11H9ClO/c1-7-3-2-4-8-5-9(6-13)11(12)10(7)8/h2-4,6H,5H2,1H3
InChIKeyBMSZJUIGAHSSDO-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chloro-4-methyl-1H-indene-2-carbaldehyde 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 3-chloro-4-methyl-1H-indene-2-carbaldehyde?
The IUPAC name of 3-chloro-4-methyl-1H-indene-2-carbaldehyde (CID 56663122) is 3-chloro-4-methyl-1H-indene-2-carbaldehyde.
What is the SMILES notation for 3-chloro-4-methyl-1H-indene-2-carbaldehyde?
The canonical SMILES for 3-chloro-4-methyl-1H-indene-2-carbaldehyde is Cc1cccc2c1C(Cl)=C(C=O)C2.
What is the InChIKey of 3-chloro-4-methyl-1H-indene-2-carbaldehyde?
The InChIKey is BMSZJUIGAHSSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO/c1-7-3-2-4-8-5-9(6-13)11(12)10(7)8/h2-4,6H,5H2,1H3.
What are the key properties of 3-chloro-4-methyl-1H-indene-2-carbaldehyde?
3-chloro-4-methyl-1H-indene-2-carbaldehyde has a molecular weight of 192.65 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-1H-indene-2-carbaldehyde is sourced from PubChem (CID 56663122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).