Bromovalerylurea

C₆H₁₁BrN₂O₂ — CID 2447

About Bromovalerylurea

Bromovalerylurea (PubChem CID 2447) has the molecular formula C₆H₁₁BrN₂O₂ and a molecular weight of 223.07 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-3-methylbutanamide.

Molecular Properties

• Compound Name: Bromovalerylurea
• PubChem CID: 2447
• Molecular Formula: C₆H₁₁BrN₂O₂
• Molecular Weight: 223.07 g/mol
• Exact Mass: 222.00
• IUPAC Name: 2-bromo-N-carbamoyl-3-methylbutanamide
• SMILES: CC(C)C(Br)C(=O)NC(N)=O
• InChI: InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)
• InChIKey: CMCCHHWTTBEZNM-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.07
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bromovalerylurea?

The IUPAC name of Bromovalerylurea (CID 2447) is 2-bromo-N-carbamoyl-3-methylbutanamide.

What is the SMILES notation for Bromovalerylurea?

The canonical SMILES for Bromovalerylurea is CC(C)C(Br)C(=O)NC(N)=O.

What is the InChIKey of Bromovalerylurea?

The InChIKey is CMCCHHWTTBEZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11).

What are the key properties of Bromovalerylurea?

Bromovalerylurea has a molecular weight of 223.07 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Bromovalerylurea is sourced from PubChem (CID 2447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2447 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3038 — approved-drug record (CC BY-SA 4.0)

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