[3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol

C9H8Br3NO2 — CID 174933164

IUPAC[3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol
SMILESOCC1OC1Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C9H8Br3NO2/c10-4-1-5(11)8(6(12)2-4)13-9-7(3-14)15-9/h1-2,7,9,13-14H,3H2
InChIKeyHBFSCXNRDKZXIZ-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.10
Rot. Bonds3

About [3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol

[3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol (PubChem CID 174933164) has the molecular formula C9H8Br3NO2 and a molecular weight of 401.88 g/mol. Its IUPAC name is [3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol
PubChem CID174933164
Molecular FormulaC9H8Br3NO2
Molecular Weight401.88 g/mol
Exact Mass398.81
IUPAC Name[3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol
SMILESOCC1OC1Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C9H8Br3NO2/c10-4-1-5(11)8(6(12)2-4)13-9-7(3-14)15-9/h1-2,7,9,13-14H,3H2
InChIKeyHBFSCXNRDKZXIZ-UHFFFAOYSA-N
XLogP3.10
TPSA44.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol?
The IUPAC name of [3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol (CID 174933164) is [3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol.
What is the SMILES notation for [3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol?
The canonical SMILES for [3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol is OCC1OC1Nc1c(Br)cc(Br)cc1Br.
What is the InChIKey of [3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol?
The InChIKey is HBFSCXNRDKZXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br3NO2/c10-4-1-5(11)8(6(12)2-4)13-9-7(3-14)15-9/h1-2,7,9,13-14H,3H2.
What are the key properties of [3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol?
[3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol has a molecular weight of 401.88 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4,6-tribromoanilino)oxiran-2-yl]methanol is sourced from PubChem (CID 174933164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).