methyl N-(2,5-dioxopyrrol-1-yl)carbamate

C6H6N2O4 — CID 174476304

IUPACmethyl N-(2,5-dioxopyrrol-1-yl)carbamate
SMILESCOC(=O)NN1C(=O)C=CC1=O
InChIInChI=1S/C6H6N2O4/c1-12-6(11)7-8-4(9)2-3-5(8)10/h2-3H,1H3,(H,7,11)
InChIKeySIJIGFKNMRKDJH-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.82
Rot. Bonds1

About methyl N-(2,5-dioxopyrrol-1-yl)carbamate

methyl N-(2,5-dioxopyrrol-1-yl)carbamate (PubChem CID 174476304) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is methyl N-(2,5-dioxopyrrol-1-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(2,5-dioxopyrrol-1-yl)carbamate
PubChem CID174476304
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Namemethyl N-(2,5-dioxopyrrol-1-yl)carbamate
SMILESCOC(=O)NN1C(=O)C=CC1=O
InChIInChI=1S/C6H6N2O4/c1-12-6(11)7-8-4(9)2-3-5(8)10/h2-3H,1H3,(H,7,11)
InChIKeySIJIGFKNMRKDJH-UHFFFAOYSA-N
XLogP-0.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2,5-dioxopyrrol-1-yl)carbamate?
The IUPAC name of methyl N-(2,5-dioxopyrrol-1-yl)carbamate (CID 174476304) is methyl N-(2,5-dioxopyrrol-1-yl)carbamate.
What is the SMILES notation for methyl N-(2,5-dioxopyrrol-1-yl)carbamate?
The canonical SMILES for methyl N-(2,5-dioxopyrrol-1-yl)carbamate is COC(=O)NN1C(=O)C=CC1=O.
What is the InChIKey of methyl N-(2,5-dioxopyrrol-1-yl)carbamate?
The InChIKey is SIJIGFKNMRKDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-12-6(11)7-8-4(9)2-3-5(8)10/h2-3H,1H3,(H,7,11).
What are the key properties of methyl N-(2,5-dioxopyrrol-1-yl)carbamate?
methyl N-(2,5-dioxopyrrol-1-yl)carbamate has a molecular weight of 170.12 g/mol, XLogP of -0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,5-dioxopyrrol-1-yl)carbamate is sourced from PubChem (CID 174476304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).