2,3,4,5-tetrabromobenzoic acid

C7H2Br4O2 — CID 15709948

IUPAC2,3,4,5-tetrabromobenzoic acid
SMILESO=C(O)c1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C7H2Br4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
InChIKeyKVILQONZZZERSG-UHFFFAOYSA-N
MW437.71 g/mol
LogP4.43
Rot. Bonds1

About 2,3,4,5-tetrabromobenzoic acid

2,3,4,5-tetrabromobenzoic acid (PubChem CID 15709948) has the molecular formula C7H2Br4O2 and a molecular weight of 437.71 g/mol. Its IUPAC name is 2,3,4,5-tetrabromobenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrabromobenzoic acid
PubChem CID15709948
Molecular FormulaC7H2Br4O2
Molecular Weight437.71 g/mol
Exact Mass433.68
IUPAC Name2,3,4,5-tetrabromobenzoic acid
SMILESO=C(O)c1cc(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C7H2Br4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
InChIKeyKVILQONZZZERSG-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.71
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrabromobenzoic acid?
The IUPAC name of 2,3,4,5-tetrabromobenzoic acid (CID 15709948) is 2,3,4,5-tetrabromobenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrabromobenzoic acid?
The canonical SMILES for 2,3,4,5-tetrabromobenzoic acid is O=C(O)c1cc(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 2,3,4,5-tetrabromobenzoic acid?
The InChIKey is KVILQONZZZERSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13).
What are the key properties of 2,3,4,5-tetrabromobenzoic acid?
2,3,4,5-tetrabromobenzoic acid has a molecular weight of 437.71 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrabromobenzoic acid is sourced from PubChem (CID 15709948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).