1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde

C10H11NO2 — CID 175419602

IUPAC1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
SMILESO=CN1Cc2ccccc2C1CO
InChIInChI=1S/C10H11NO2/c12-6-10-9-4-2-1-3-8(9)5-11(10)7-13/h1-4,7,10,12H,5-6H2
InChIKeyXZUWWMRPBNDCGD-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.69
Rot. Bonds2

About 1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde

1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde (PubChem CID 175419602) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde.

Molecular Properties

Compound Name1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
PubChem CID175419602
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
SMILESO=CN1Cc2ccccc2C1CO
InChIInChI=1S/C10H11NO2/c12-6-10-9-4-2-1-3-8(9)5-11(10)7-13/h1-4,7,10,12H,5-6H2
InChIKeyXZUWWMRPBNDCGD-UHFFFAOYSA-N
XLogP0.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.69
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

4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 143497169
(2-cyclopropyl-1,3-dihydroisoindol-1-yl)methanol
CID 12953765
1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 13117673
2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 14424106
1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 121392596
2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
CID 174998232
4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 12523054
cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid
CID 161462755
3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 142974861
2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174635800
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde?
The IUPAC name of 1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde (CID 175419602) is 1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde.
What is the SMILES notation for 1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde?
The canonical SMILES for 1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde is O=CN1Cc2ccccc2C1CO.
What is the InChIKey of 1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde?
The InChIKey is XZUWWMRPBNDCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c12-6-10-9-4-2-1-3-8(9)5-11(10)7-13/h1-4,7,10,12H,5-6H2.
What are the key properties of 1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde?
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde has a molecular weight of 177.20 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde is sourced from PubChem (CID 175419602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).