1-methyl-2,3-dihydroisoindole-1-carbaldehyde

C10H11NO — CID 174709003

IUPAC1-methyl-2,3-dihydroisoindole-1-carbaldehyde
SMILESCC1(C=O)NCc2ccccc21
InChIInChI=1S/C10H11NO/c1-10(7-12)9-5-3-2-4-8(9)6-11-10/h2-5,7,11H,6H2,1H3
InChIKeyWEETUEUBHAHLIB-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.20
Rot. Bonds1

About 1-methyl-2,3-dihydroisoindole-1-carbaldehyde

1-methyl-2,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174709003) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-methyl-2,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2,3-dihydroisoindole-1-carbaldehyde
PubChem CID174709003
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name1-methyl-2,3-dihydroisoindole-1-carbaldehyde
SMILESCC1(C=O)NCc2ccccc21
InChIInChI=1S/C10H11NO/c1-10(7-12)9-5-3-2-4-8(9)6-11-10/h2-5,7,11H,6H2,1H3
InChIKeyWEETUEUBHAHLIB-UHFFFAOYSA-N
XLogP1.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.20
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-methyl-2,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 1-methyl-2,3-dihydroisoindole-1-carbaldehyde (CID 174709003) is 1-methyl-2,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 1-methyl-2,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 1-methyl-2,3-dihydroisoindole-1-carbaldehyde is CC1(C=O)NCc2ccccc21.
What is the InChIKey of 1-methyl-2,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is WEETUEUBHAHLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-10(7-12)9-5-3-2-4-8(9)6-11-10/h2-5,7,11H,6H2,1H3.
What are the key properties of 1-methyl-2,3-dihydroisoindole-1-carbaldehyde?
1-methyl-2,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 161.20 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174709003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).