(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal

C14H15NO3 — CID 18607607

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
SMILESCC(C)C[C@@H](C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO3/c1-9(2)7-10(8-16)15-13(17)11-5-3-4-6-12(11)14(15)18/h3-6,8-10H,7H2,1-2H3/t10-/m0/s1
InChIKeyIUHQSHUUXCBZPL-JTQLQIEISA-N
MW245.28 g/mol
LogP1.90
Rot. Bonds4

About (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal

(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal (PubChem CID 18607607) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
PubChem CID18607607
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
SMILESCC(C)C[C@@H](C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO3/c1-9(2)7-10(8-16)15-13(17)11-5-3-4-6-12(11)14(15)18/h3-6,8-10H,7H2,1-2H3/t10-/m0/s1
InChIKeyIUHQSHUUXCBZPL-JTQLQIEISA-N
XLogP1.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)pentanal
CID 171511019
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal
CID 173253083
2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal
CID 175903469
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
[(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea
CID 156583223
(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal
CID 145481860
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
CID 101025867
CID 163871249
CID 163871249
methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate
CID 67404353
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal (CID 18607607) is (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal is CC(C)C[C@@H](C=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal?
The InChIKey is IUHQSHUUXCBZPL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(2)7-10(8-16)15-13(17)11-5-3-4-6-12(11)14(15)18/h3-6,8-10H,7H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal?
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal has a molecular weight of 245.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal is sourced from PubChem (CID 18607607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).