3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal

C12H13NO2 — CID 117291557

IUPAC3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal
SMILESCN1Cc2ccc(CCC=O)cc2C1=O
InChIInChI=1S/C12H13NO2/c1-13-8-10-5-4-9(3-2-6-14)7-11(10)12(13)15/h4-7H,2-3,8H2,1H3
InChIKeyBCSRFFRZCMPJAO-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.40
Rot. Bonds3

About 3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal

3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal (PubChem CID 117291557) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal.

Molecular Properties

Compound Name3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal
PubChem CID117291557
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal
SMILESCN1Cc2ccc(CCC=O)cc2C1=O
InChIInChI=1S/C12H13NO2/c1-13-8-10-5-4-9(3-2-6-14)7-11(10)12(13)15/h4-7H,2-3,8H2,1H3
InChIKeyBCSRFFRZCMPJAO-UHFFFAOYSA-N
XLogP1.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(aminomethyl)-2-methyl-3H-isoindol-1-one
CID 83816625
2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride
CID 84713676
2-methyl-6-sulfanyl-3H-isoindol-1-one
CID 146588374
2-chloro-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]acetamide
CID 166415823
6-tert-butyl-2-methyl-3H-isoindol-1-one
CID 58124079
ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one
CID 164902233
2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 170731571
6-(1-aminocyclobutyl)-2-methyl-3H-isoindol-1-one
CID 117308363
2-cyclopropyl-6-[2-(methylamino)ethyl]-3H-isoindol-1-one
CID 83840436
(2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate
CID 175608479
N-methyl-5-oxo-2-[3-oxo-6-(3-oxopropyl)-1H-isoindol-2-yl]pentanamide
CID 163294263
5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one
CID 157017376

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal?
The IUPAC name of 3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal (CID 117291557) is 3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal.
What is the SMILES notation for 3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal?
The canonical SMILES for 3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal is CN1Cc2ccc(CCC=O)cc2C1=O.
What is the InChIKey of 3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal?
The InChIKey is BCSRFFRZCMPJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-13-8-10-5-4-9(3-2-6-14)7-11(10)12(13)15/h4-7H,2-3,8H2,1H3.
What are the key properties of 3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal?
3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal has a molecular weight of 203.24 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal is sourced from PubChem (CID 117291557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).