1,3-dibromopropan-2-yl 2-cyanoacetate

C6H7Br2NO2 — CID 102432806

IUPAC1,3-dibromopropan-2-yl 2-cyanoacetate
SMILESN#CCC(=O)OC(CBr)CBr
InChIInChI=1S/C6H7Br2NO2/c7-3-5(4-8)11-6(10)1-2-9/h5H,1,3-4H2
InChIKeyLIQILNCPFRRSOB-UHFFFAOYSA-N
MW284.94 g/mol
LogP1.60
Rot. Bonds4

About 1,3-dibromopropan-2-yl 2-cyanoacetate

1,3-dibromopropan-2-yl 2-cyanoacetate (PubChem CID 102432806) has the molecular formula C6H7Br2NO2 and a molecular weight of 284.94 g/mol. Its IUPAC name is 1,3-dibromopropan-2-yl 2-cyanoacetate.

Molecular Properties

Compound Name1,3-dibromopropan-2-yl 2-cyanoacetate
PubChem CID102432806
Molecular FormulaC6H7Br2NO2
Molecular Weight284.94 g/mol
Exact Mass282.88
IUPAC Name1,3-dibromopropan-2-yl 2-cyanoacetate
SMILESN#CCC(=O)OC(CBr)CBr
InChIInChI=1S/C6H7Br2NO2/c7-3-5(4-8)11-6(10)1-2-9/h5H,1,3-4H2
InChIKeyLIQILNCPFRRSOB-UHFFFAOYSA-N
XLogP1.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.94
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,3-dibromopropan-2-yl 2-cyanoacetate?
The IUPAC name of 1,3-dibromopropan-2-yl 2-cyanoacetate (CID 102432806) is 1,3-dibromopropan-2-yl 2-cyanoacetate.
What is the SMILES notation for 1,3-dibromopropan-2-yl 2-cyanoacetate?
The canonical SMILES for 1,3-dibromopropan-2-yl 2-cyanoacetate is N#CCC(=O)OC(CBr)CBr.
What is the InChIKey of 1,3-dibromopropan-2-yl 2-cyanoacetate?
The InChIKey is LIQILNCPFRRSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Br2NO2/c7-3-5(4-8)11-6(10)1-2-9/h5H,1,3-4H2.
What are the key properties of 1,3-dibromopropan-2-yl 2-cyanoacetate?
1,3-dibromopropan-2-yl 2-cyanoacetate has a molecular weight of 284.94 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromopropan-2-yl 2-cyanoacetate is sourced from PubChem (CID 102432806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).