1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione

C13H16IN4O5P — CID 118426472

IUPAC1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCNP(=O)(CI)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H16IN4O5P/c14-9-24(23,15-5-7-17-10(19)1-2-11(17)20)16-6-8-18-12(21)3-4-13(18)22/h1-4H,5-9H2,(H2,15,16,23)
InChIKeyAJUDJEJQDLGQIS-UHFFFAOYSA-N
MW466.17 g/mol
LogP-0.40
Rot. Bonds9

About 1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione

1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione (PubChem CID 118426472) has the molecular formula C13H16IN4O5P and a molecular weight of 466.17 g/mol. Its IUPAC name is 1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione
PubChem CID118426472
Molecular FormulaC13H16IN4O5P
Molecular Weight466.17 g/mol
Exact Mass465.99
IUPAC Name1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCNP(=O)(CI)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H16IN4O5P/c14-9-24(23,15-5-7-17-10(19)1-2-11(17)20)16-6-8-18-12(21)3-4-13(18)22/h1-4H,5-9H2,(H2,15,16,23)
InChIKeyAJUDJEJQDLGQIS-UHFFFAOYSA-N
XLogP-0.40
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.17
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione (CID 118426472) is 1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCNP(=O)(CI)NCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione?
The InChIKey is AJUDJEJQDLGQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN4O5P/c14-9-24(23,15-5-7-17-10(19)1-2-11(17)20)16-6-8-18-12(21)3-4-13(18)22/h1-4H,5-9H2,(H2,15,16,23).
What are the key properties of 1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione?
1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione has a molecular weight of 466.17 g/mol, XLogP of -0.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[2-(2,5-dioxopyrrol-1-yl)ethylamino]-(iodomethyl)phosphoryl]amino]ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 118426472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).