2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea

C7H12BrN3O2 — CID 83115540

IUPAC2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea
SMILESNC(=O)NCCN1CCC(Br)C1=O
InChIInChI=1S/C7H12BrN3O2/c8-5-1-3-11(6(5)12)4-2-10-7(9)13/h5H,1-4H2,(H3,9,10,13)
InChIKeyODTUQQKBNHRWIC-UHFFFAOYSA-N
MW250.10 g/mol
LogP-0.35
Rot. Bonds3

About 2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea

2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea (PubChem CID 83115540) has the molecular formula C7H12BrN3O2 and a molecular weight of 250.10 g/mol. Its IUPAC name is 2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea.

Molecular Properties

Compound Name2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea
PubChem CID83115540
Molecular FormulaC7H12BrN3O2
Molecular Weight250.10 g/mol
Exact Mass249.01
IUPAC Name2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea
SMILESNC(=O)NCCN1CCC(Br)C1=O
InChIInChI=1S/C7H12BrN3O2/c8-5-1-3-11(6(5)12)4-2-10-7(9)13/h5H,1-4H2,(H3,9,10,13)
InChIKeyODTUQQKBNHRWIC-UHFFFAOYSA-N
XLogP-0.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea?
The IUPAC name of 2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea (CID 83115540) is 2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea.
What is the SMILES notation for 2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea?
The canonical SMILES for 2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea is NC(=O)NCCN1CCC(Br)C1=O.
What is the InChIKey of 2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea?
The InChIKey is ODTUQQKBNHRWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3O2/c8-5-1-3-11(6(5)12)4-2-10-7(9)13/h5H,1-4H2,(H3,9,10,13).
What are the key properties of 2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea?
2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea has a molecular weight of 250.10 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea is sourced from PubChem (CID 83115540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).