1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde

C13H17NO — CID 641031

IUPAC1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde
SMILESCC1(C)NC(C)(C)c2cc(C=O)ccc21
InChIInChI=1S/C13H17NO/c1-12(2)10-6-5-9(8-15)7-11(10)13(3,4)14-12/h5-8,14H,1-4H3
InChIKeyOOPDOTFKZWEPQT-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.57
Rot. Bonds1

About 1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde

1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde (PubChem CID 641031) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde
PubChem CID641031
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde
SMILESCC1(C)NC(C)(C)c2cc(C=O)ccc21
InChIInChI=1S/C13H17NO/c1-12(2)10-6-5-9(8-15)7-11(10)13(3,4)14-12/h5-8,14H,1-4H3
InChIKeyOOPDOTFKZWEPQT-UHFFFAOYSA-N
XLogP2.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde?
The IUPAC name of 1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde (CID 641031) is 1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde.
What is the SMILES notation for 1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde?
The canonical SMILES for 1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde is CC1(C)NC(C)(C)c2cc(C=O)ccc21.
What is the InChIKey of 1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde?
The InChIKey is OOPDOTFKZWEPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-12(2)10-6-5-9(8-15)7-11(10)13(3,4)14-12/h5-8,14H,1-4H3.
What are the key properties of 1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde?
1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde has a molecular weight of 203.28 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2H-isoindole-5-carbaldehyde is sourced from PubChem (CID 641031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).