2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione

C19H15N3O4 — CID 118707368

IUPAC2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)[N+]([O-])=C(CCCN1C(=O)c3ccccc3C1=O)C2=O
InChIInChI=1S/C19H15N3O4/c20-11-7-8-14-16(10-11)22(26)15(17(14)23)6-3-9-21-18(24)12-4-1-2-5-13(12)19(21)25/h1-2,4-5,7-8,10H,3,6,9,20H2
InChIKeyXSXGYQUICHHELD-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.12
Rot. Bonds4

About 2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione

2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione (PubChem CID 118707368) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione
PubChem CID118707368
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)[N+]([O-])=C(CCCN1C(=O)c3ccccc3C1=O)C2=O
InChIInChI=1S/C19H15N3O4/c20-11-7-8-14-16(10-11)22(26)15(17(14)23)6-3-9-21-18(24)12-4-1-2-5-13(12)19(21)25/h1-2,4-5,7-8,10H,3,6,9,20H2
InChIKeyXSXGYQUICHHELD-UHFFFAOYSA-N
XLogP2.12
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(6-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)ethyl]isoindole-1,3-dione
CID 102584273
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[5-(3-aminophenyl)pentyl]isoindole-1,3-dione
CID 122510336
2-[2-(4-aminophenyl)ethyl]isoindole-1,3-dione
CID 10849371
2-[2-(3-aminophenyl)ethyl]isoindole-1,3-dione
CID 67219583
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
5-amino-2-decylisoindole-1,3-dione
CID 132514130
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
5-amino-2-(2-aminoethyl)isoindole-1,3-dione
CID 82506823
2-[5-(4-amino-2-hydroxyphenoxy)pentyl]isoindole-1,3-dione
CID 3030015
CID 88976080
CID 88976080
5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
CID 63330270

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione (CID 118707368) is 2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione is Nc1ccc2c(c1)[N+]([O-])=C(CCCN1C(=O)c3ccccc3C1=O)C2=O.
What is the InChIKey of 2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione?
The InChIKey is XSXGYQUICHHELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c20-11-7-8-14-16(10-11)22(26)15(17(14)23)6-3-9-21-18(24)12-4-1-2-5-13(12)19(21)25/h1-2,4-5,7-8,10H,3,6,9,20H2.
What are the key properties of 2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione?
2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione has a molecular weight of 349.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 118707368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).