2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal

C13H15ClO — CID 105480105

IUPAC2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal
SMILESCC(C)(C=O)C1CCc2cc(Cl)ccc21
InChIInChI=1S/C13H15ClO/c1-13(2,8-15)12-6-3-9-7-10(14)4-5-11(9)12/h4-5,7-8,12H,3,6H2,1-2H3
InChIKeyNNORVDIZUPUHMK-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.59
Rot. Bonds2

About 2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal

2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal (PubChem CID 105480105) has the molecular formula C13H15ClO and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal
PubChem CID105480105
Molecular FormulaC13H15ClO
Molecular Weight222.72 g/mol
Exact Mass222.08
IUPAC Name2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal
SMILESCC(C)(C=O)C1CCc2cc(Cl)ccc21
InChIInChI=1S/C13H15ClO/c1-13(2,8-15)12-6-3-9-7-10(14)4-5-11(9)12/h4-5,7-8,12H,3,6H2,1-2H3
InChIKeyNNORVDIZUPUHMK-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal (CID 105480105) is 2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal is CC(C)(C=O)C1CCc2cc(Cl)ccc21.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal?
The InChIKey is NNORVDIZUPUHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c1-13(2,8-15)12-6-3-9-7-10(14)4-5-11(9)12/h4-5,7-8,12H,3,6H2,1-2H3.
What are the key properties of 2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal?
2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal has a molecular weight of 222.72 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-methylpropanal is sourced from PubChem (CID 105480105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).