3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate

C8H8ClNO4 — CID 153373502

IUPAC3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate
SMILESO=C(Cl)OCCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H8ClNO4/c9-8(13)14-5-1-4-10-6(11)2-3-7(10)12/h2-3H,1,4-5H2
InChIKeyPALXZXMDRDUQQL-UHFFFAOYSA-N
MW217.61 g/mol
LogP0.68
Rot. Bonds4

About 3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate

3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate (PubChem CID 153373502) has the molecular formula C8H8ClNO4 and a molecular weight of 217.61 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate
PubChem CID153373502
Molecular FormulaC8H8ClNO4
Molecular Weight217.61 g/mol
Exact Mass217.01
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate
SMILESO=C(Cl)OCCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H8ClNO4/c9-8(13)14-5-1-4-10-6(11)2-3-7(10)12/h2-3H,1,4-5H2
InChIKeyPALXZXMDRDUQQL-UHFFFAOYSA-N
XLogP0.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.61
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate (CID 153373502) is 3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate is O=C(Cl)OCCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate?
The InChIKey is PALXZXMDRDUQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO4/c9-8(13)14-5-1-4-10-6(11)2-3-7(10)12/h2-3H,1,4-5H2.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate?
3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate has a molecular weight of 217.61 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propyl carbonochloridate is sourced from PubChem (CID 153373502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).