(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal

C14H17NO2 — CID 173253083

IUPAC(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal
SMILESCC(C)C[C@@H](C=O)N1Cc2ccccc2C1=O
InChIInChI=1S/C14H17NO2/c1-10(2)7-12(9-16)15-8-11-5-3-4-6-13(11)14(15)17/h3-6,9-10,12H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyDYTZZFIXEXLFCD-LBPRGKRZSA-N
MW231.30 g/mol
LogP2.26
Rot. Bonds4

About (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal

(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal (PubChem CID 173253083) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal.

Molecular Properties

Compound Name(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal
PubChem CID173253083
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal
SMILESCC(C)C[C@@H](C=O)N1Cc2ccccc2C1=O
InChIInChI=1S/C14H17NO2/c1-10(2)7-12(9-16)15-8-11-5-3-4-6-13(11)14(15)17/h3-6,9-10,12H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyDYTZZFIXEXLFCD-LBPRGKRZSA-N
XLogP2.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.26
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

(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
CID 18607607
2-butan-2-yl-3H-isoindol-1-one;ethane
CID 177036147
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
CID 153352723
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420
4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N,N-dipropylpentanamide
CID 20905724
(2S)-N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 39348917
2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one
CID 123571476
2-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 40542427
2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 4178065
2-(4-ethylhex-1-en-3-yl)-3H-isoindol-1-one
CID 155027109
2-[1-(3,4-diethoxyphenyl)-3-methylbutyl]-3H-isoindol-1-one
CID 22596158

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal?
The IUPAC name of (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal (CID 173253083) is (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal.
What is the SMILES notation for (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal?
The canonical SMILES for (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal is CC(C)C[C@@H](C=O)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal?
The InChIKey is DYTZZFIXEXLFCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10(2)7-12(9-16)15-8-11-5-3-4-6-13(11)14(15)17/h3-6,9-10,12H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal?
(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal has a molecular weight of 231.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal is sourced from PubChem (CID 173253083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).