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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Related Compounds

1-hydroxy-2,3-dihydroisoindole-1-carboxylic acid
CID 178078073
2'-methylspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 167309537
(1R)-1-tert-butyl-2,3-dihydroindene-1-carbaldehyde
CID 102391535
1-bromo-4,4-dimethyl-2,3-dihydroisoquinoline-1-carbaldehyde
CID 174885329
1-phenyl-2,3-dihydroisoindol-1-ol
CID 154123924
3-methyl-3-(2H-pyran-2-yl)-1,2-dihydroisoindole
CID 175877700
3,3-dimethyl-5-[(1-methyl-3H-2-benzofuran-1-yl)methyl]-1,2-dihydroisoindole
CID 170361101
2-(1-methylcyclopropyl)benzaldehyde
CID 118117463
(3R)-3-amino-3-methyl-1,2-dihydroisoquinoline-4-thione
CID 143260160
1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 67224173
3a,8b-dimethyl-1,2,3,4-tetrahydroindeno[1,2-b]pyrrole;hydrochloride
CID 68503022
1,2-dimethyl-2,3-dihydroindene-1-carboxylic acid
CID 70198956

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).