(2,3,4,5,6-pentabromophenyl) carbonochloridate

C7Br5ClO2 — CID 54234386

IUPAC(2,3,4,5,6-pentabromophenyl) carbonochloridate
SMILESO=C(Cl)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C7Br5ClO2/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10
InChIKeyQLMQRJJLWGQDDG-UHFFFAOYSA-N
MW551.05 g/mol
LogP6.24
Rot. Bonds1

About (2,3,4,5,6-pentabromophenyl) carbonochloridate

(2,3,4,5,6-pentabromophenyl) carbonochloridate (PubChem CID 54234386) has the molecular formula C7Br5ClO2 and a molecular weight of 551.05 g/mol. Its IUPAC name is (2,3,4,5,6-pentabromophenyl) carbonochloridate.

Molecular Properties

Compound Name(2,3,4,5,6-pentabromophenyl) carbonochloridate
PubChem CID54234386
Molecular FormulaC7Br5ClO2
Molecular Weight551.05 g/mol
Exact Mass545.55
IUPAC Name(2,3,4,5,6-pentabromophenyl) carbonochloridate
SMILESO=C(Cl)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C7Br5ClO2/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10
InChIKeyQLMQRJJLWGQDDG-UHFFFAOYSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.05
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 (2,3,4,5,6-pentabromophenyl) carbonochloridate?
The IUPAC name of (2,3,4,5,6-pentabromophenyl) carbonochloridate (CID 54234386) is (2,3,4,5,6-pentabromophenyl) carbonochloridate.
What is the SMILES notation for (2,3,4,5,6-pentabromophenyl) carbonochloridate?
The canonical SMILES for (2,3,4,5,6-pentabromophenyl) carbonochloridate is O=C(Cl)Oc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of (2,3,4,5,6-pentabromophenyl) carbonochloridate?
The InChIKey is QLMQRJJLWGQDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7Br5ClO2/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10.
What are the key properties of (2,3,4,5,6-pentabromophenyl) carbonochloridate?
(2,3,4,5,6-pentabromophenyl) carbonochloridate has a molecular weight of 551.05 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentabromophenyl) carbonochloridate is sourced from PubChem (CID 54234386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).