2-(1,3-dihydroisoindol-2-yl)pentanedioic acid

C13H15NO4 — CID 4887676

IUPAC2-(1,3-dihydroisoindol-2-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1Cc2ccccc2C1
InChIInChI=1S/C13H15NO4/c15-12(16)6-5-11(13(17)18)14-7-9-3-1-2-4-10(9)8-14/h1-4,11H,5-8H2,(H,15,16)(H,17,18)
InChIKeyMNIJMVKIHBJRLP-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.32
Rot. Bonds5

About 2-(1,3-dihydroisoindol-2-yl)pentanedioic acid

2-(1,3-dihydroisoindol-2-yl)pentanedioic acid (PubChem CID 4887676) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)pentanedioic acid.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)pentanedioic acid
PubChem CID4887676
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(1,3-dihydroisoindol-2-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1Cc2ccccc2C1
InChIInChI=1S/C13H15NO4/c15-12(16)6-5-11(13(17)18)14-7-9-3-1-2-4-10(9)8-14/h1-4,11H,5-8H2,(H,15,16)(H,17,18)
InChIKeyMNIJMVKIHBJRLP-UHFFFAOYSA-N
XLogP1.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-dihydroisoindol-2-yl)butanoic acid
CID 60727432
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid
CID 146978784
2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid
CID 4894669
5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858
1,5-bis(benzhydrylideneamino)-2,4-bis(1,3-dihydroisoindol-2-yl)pentan-3-one
CID 151838112
2-[13-bromo-3,9-bis(1,3-dicarboxypropyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]pentanedioic acid;gadolinium(3+)
CID 10219148
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
CID 113246431
2-(1-hydroxyisoindol-2-yl)pentanedioic acid
CID 54375397
(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid
CID 82679809
1-(1,3-dihydroisoindol-2-yl)propan-1-ol
CID 145041620
3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid
CID 62231196

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)pentanedioic acid?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)pentanedioic acid (CID 4887676) is 2-(1,3-dihydroisoindol-2-yl)pentanedioic acid.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)pentanedioic acid?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)pentanedioic acid is O=C(O)CCC(C(=O)O)N1Cc2ccccc2C1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)pentanedioic acid?
The InChIKey is MNIJMVKIHBJRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(16)6-5-11(13(17)18)14-7-9-3-1-2-4-10(9)8-14/h1-4,11H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)pentanedioic acid?
2-(1,3-dihydroisoindol-2-yl)pentanedioic acid has a molecular weight of 249.27 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)pentanedioic acid is sourced from PubChem (CID 4887676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).