2,3-dibromopropyl carbamate

C4H7Br2NO2 — CID 541684

IUPAC2,3-dibromopropyl carbamate
SMILESNC(=O)OCC(Br)CBr
InChIInChI=1S/C4H7Br2NO2/c5-1-3(6)2-9-4(7)8/h3H,1-2H2,(H2,7,8)
InChIKeyXPGGXNIIXHFGKQ-UHFFFAOYSA-N
MW260.91 g/mol
LogP1.24
Rot. Bonds3

About 2,3-dibromopropyl carbamate

2,3-dibromopropyl carbamate (PubChem CID 541684) has the molecular formula C4H7Br2NO2 and a molecular weight of 260.91 g/mol. Its IUPAC name is 2,3-dibromopropyl carbamate.

Molecular Properties

Compound Name2,3-dibromopropyl carbamate
PubChem CID541684
Molecular FormulaC4H7Br2NO2
Molecular Weight260.91 g/mol
Exact Mass258.88
IUPAC Name2,3-dibromopropyl carbamate
SMILESNC(=O)OCC(Br)CBr
InChIInChI=1S/C4H7Br2NO2/c5-1-3(6)2-9-4(7)8/h3H,1-2H2,(H2,7,8)
InChIKeyXPGGXNIIXHFGKQ-UHFFFAOYSA-N
XLogP1.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.91
LogP ≤ 51.24
H-Bond Donors ≤ 51
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-dibromopropyl carbamate?
The IUPAC name of 2,3-dibromopropyl carbamate (CID 541684) is 2,3-dibromopropyl carbamate.
What is the SMILES notation for 2,3-dibromopropyl carbamate?
The canonical SMILES for 2,3-dibromopropyl carbamate is NC(=O)OCC(Br)CBr.
What is the InChIKey of 2,3-dibromopropyl carbamate?
The InChIKey is XPGGXNIIXHFGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Br2NO2/c5-1-3(6)2-9-4(7)8/h3H,1-2H2,(H2,7,8).
What are the key properties of 2,3-dibromopropyl carbamate?
2,3-dibromopropyl carbamate has a molecular weight of 260.91 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromopropyl carbamate is sourced from PubChem (CID 541684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).