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

C5H2ClNO4 — CID 87560005

IUPAC(2,5-dioxopyrrol-1-yl) carbonochloridate
SMILESO=C(Cl)ON1C(=O)C=CC1=O
InChIInChI=1S/C5H2ClNO4/c6-5(10)11-7-3(8)1-2-4(7)9/h1-2H
InChIKeyDVHKYNFPMGFCIY-UHFFFAOYSA-N
MW175.53 g/mol
LogP0.20
Rot. Bonds1

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

(2,5-dioxopyrrol-1-yl) carbonochloridate (PubChem CID 87560005) has the molecular formula C5H2ClNO4 and a molecular weight of 175.53 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) carbonochloridate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) carbonochloridate
PubChem CID87560005
Molecular FormulaC5H2ClNO4
Molecular Weight175.53 g/mol
Exact Mass174.97
IUPAC Name(2,5-dioxopyrrol-1-yl) carbonochloridate
SMILESO=C(Cl)ON1C(=O)C=CC1=O
InChIInChI=1S/C5H2ClNO4/c6-5(10)11-7-3(8)1-2-4(7)9/h1-2H
InChIKeyDVHKYNFPMGFCIY-UHFFFAOYSA-N
XLogP0.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.53
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) carbonochloridate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) carbonochloridate (CID 87560005) is (2,5-dioxopyrrol-1-yl) carbonochloridate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) carbonochloridate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) carbonochloridate is O=C(Cl)ON1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) carbonochloridate?
The InChIKey is DVHKYNFPMGFCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClNO4/c6-5(10)11-7-3(8)1-2-4(7)9/h1-2H.
What are the key properties of (2,5-dioxopyrrol-1-yl) carbonochloridate?
(2,5-dioxopyrrol-1-yl) carbonochloridate has a molecular weight of 175.53 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) carbonochloridate is sourced from PubChem (CID 87560005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).