CID 89319633

C7H4BBr3O2 — CID 89319633

IUPAC—
SMILES[B]c1c(Br)c(O)c(OC)c(Br)c1Br
InChIInChI=1S/C7H4BBr3O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3
InChIKeyXXZKHYAPHAECEK-UHFFFAOYSA-N
MW370.63 g/mol
LogP2.48
Rot. Bonds1

About CID 89319633

CID 89319633 (PubChem CID 89319633) has the molecular formula C7H4BBr3O2 and a molecular weight of 370.63 g/mol.

Molecular Properties

Compound NameCID 89319633
PubChem CID89319633
Molecular FormulaC7H4BBr3O2
Molecular Weight370.63 g/mol
Exact Mass367.79
IUPAC Name—
SMILES[B]c1c(Br)c(O)c(OC)c(Br)c1Br
InChIInChI=1S/C7H4BBr3O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3
InChIKeyXXZKHYAPHAECEK-UHFFFAOYSA-N
XLogP2.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.63
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89319633?
The IUPAC name of CID 89319633 (CID 89319633) is not available.
What is the SMILES notation for CID 89319633?
The canonical SMILES for CID 89319633 is [B]c1c(Br)c(O)c(OC)c(Br)c1Br.
What is the InChIKey of CID 89319633?
The InChIKey is XXZKHYAPHAECEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BBr3O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3.
What are the key properties of CID 89319633?
CID 89319633 has a molecular weight of 370.63 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89319633 is sourced from PubChem (CID 89319633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).