2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid

C13H12N4O4 — CID 139702305

IUPAC2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
SMILES[N-]=[N+]=NC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C13H12N4O4/c14-16-15-10(13(20)21)6-3-7-17-11(18)8-4-1-2-5-9(8)12(17)19/h1-2,4-5,10H,3,6-7H2,(H,20,21)
InChIKeyLEOYKMIEVXSLQL-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.83
Rot. Bonds6

About 2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid

2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid (PubChem CID 139702305) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
PubChem CID139702305
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
SMILES[N-]=[N+]=NC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C13H12N4O4/c14-16-15-10(13(20)21)6-3-7-17-11(18)8-4-1-2-5-9(8)12(17)19/h1-2,4-5,10H,3,6-7H2,(H,20,21)
InChIKeyLEOYKMIEVXSLQL-UHFFFAOYSA-N
XLogP1.83
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-(5-azido-4-fluoropentyl)isoindole-1,3-dione
CID 154714868
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
CID 118915645
2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride
CID 89149120
2-[(4R)-4-bromohexyl]isoindole-1,3-dione
CID 129405384
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-(4-hydroxy-6-phenylhexyl)isoindole-1,3-dione
CID 58386199
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-(2-azido-3-fluoropropyl)isoindole-1,3-dione
CID 59667460
2-fluoroprop-2-enoic acid;2-propylisoindole-1,3-dione
CID 142092331
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352

Frequently Asked Questions

What is the IUPAC name of 2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The IUPAC name of 2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid (CID 139702305) is 2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid.
What is the SMILES notation for 2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The canonical SMILES for 2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid is [N-]=[N+]=NC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The InChIKey is LEOYKMIEVXSLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c14-16-15-10(13(20)21)6-3-7-17-11(18)8-4-1-2-5-9(8)12(17)19/h1-2,4-5,10H,3,6-7H2,(H,20,21).
What are the key properties of 2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid has a molecular weight of 288.26 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 139702305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).