2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C14H15NO3 — CID 175239330

IUPAC2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESC=COCCN1Cc2ccccc2C1C(=O)C=O
InChIInChI=1S/C14H15NO3/c1-2-18-8-7-15-9-11-5-3-4-6-12(11)14(15)13(17)10-16/h2-6,10,14H,1,7-9H2
InChIKeyMEMCWRXIPZQNGP-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.47
Rot. Bonds6

About 2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 175239330) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID175239330
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESC=COCCN1Cc2ccccc2C1C(=O)C=O
InChIInChI=1S/C14H15NO3/c1-2-18-8-7-15-9-11-5-3-4-6-12(11)14(15)13(17)10-16/h2-6,10,14H,1,7-9H2
InChIKeyMEMCWRXIPZQNGP-UHFFFAOYSA-N
XLogP1.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174635800
2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 175112071
2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
CID 174998232
2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde
CID 174649366
2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174982378
2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174754746
2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174816183
2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
CID 174837040
2-(1,3-diethyl-2,4-dihydroquinazolin-4-yl)-2-oxoacetaldehyde
CID 174395601
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602
1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 175239330) is 2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is C=COCCN1Cc2ccccc2C1C(=O)C=O.
What is the InChIKey of 2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is MEMCWRXIPZQNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-18-8-7-15-9-11-5-3-4-6-12(11)14(15)13(17)10-16/h2-6,10,14H,1,7-9H2.
What are the key properties of 2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 245.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175239330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).