Carbocloral

C₅H₈Cl₃NO₃ — CID 10944

About Carbocloral

Carbocloral (PubChem CID 10944) has the molecular formula C₅H₈Cl₃NO₃ and a molecular weight of 236.48 g/mol. Its IUPAC name is ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: Carbocloral
• PubChem CID: 10944
• Molecular Formula: C₅H₈Cl₃NO₃
• Molecular Weight: 236.48 g/mol
• Exact Mass: 234.96
• IUPAC Name: ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate
• SMILES: CCOC(=O)NC(O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)
• InChIKey: ITMSAWKLJVGBIT-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	236.48
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Carbocloral?

The IUPAC name of Carbocloral (CID 10944) is ethyl N-(2,2,2-trichloro-1-hydroxyethyl)carbamate.

What is the SMILES notation for Carbocloral?

The canonical SMILES for Carbocloral is CCOC(=O)NC(O)C(Cl)(Cl)Cl.

What is the InChIKey of Carbocloral?

The InChIKey is ITMSAWKLJVGBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11).

What are the key properties of Carbocloral?

Carbocloral has a molecular weight of 236.48 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Carbocloral is sourced from PubChem (CID 10944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10944 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3701 — approved-drug record (CC BY-SA 4.0)

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