[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid

C9H11N3O6 — CID 87770559

IUPAC[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid
SMILESO=C(O)NOCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H11N3O6/c13-6(5-18-11-9(16)17)10-3-4-12-7(14)1-2-8(12)15/h1-2,11H,3-5H2,(H,10,13)(H,16,17)
InChIKeyFNMUFEJSQVCGCY-UHFFFAOYSA-N
MW257.20 g/mol
LogP-1.77
Rot. Bonds6

About [2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid

[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid (PubChem CID 87770559) has the molecular formula C9H11N3O6 and a molecular weight of 257.20 g/mol. Its IUPAC name is [2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid.

Molecular Properties

Compound Name[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid
PubChem CID87770559
Molecular FormulaC9H11N3O6
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Name[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid
SMILESO=C(O)NOCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H11N3O6/c13-6(5-18-11-9(16)17)10-3-4-12-7(14)1-2-8(12)15/h1-2,11H,3-5H2,(H,10,13)(H,16,17)
InChIKeyFNMUFEJSQVCGCY-UHFFFAOYSA-N
XLogP-1.77
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid?
The IUPAC name of [2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid (CID 87770559) is [2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid.
What is the SMILES notation for [2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid?
The canonical SMILES for [2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid is O=C(O)NOCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of [2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid?
The InChIKey is FNMUFEJSQVCGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O6/c13-6(5-18-11-9(16)17)10-3-4-12-7(14)1-2-8(12)15/h1-2,11H,3-5H2,(H,10,13)(H,16,17).
What are the key properties of [2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid?
[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid has a molecular weight of 257.20 g/mol, XLogP of -1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid is sourced from PubChem (CID 87770559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).