1,1,1,2,2-pentabromoethane;tetrabromomethane

C3HBr9 — CID 159778348

IUPAC1,1,1,2,2-pentabromoethane;tetrabromomethane
SMILESBrC(Br)(Br)Br.BrC(Br)C(Br)(Br)Br
InChIInChI=1S/C2HBr5.CBr4/c3-1(4)2(5,6)7;2-1(3,4)5/h1H;
InChIKeyNHANUUKRIQVLQW-UHFFFAOYSA-N
MW756.18 g/mol
LogP7.12
Rot. Bonds

About 1,1,1,2,2-pentabromoethane;tetrabromomethane

1,1,1,2,2-pentabromoethane;tetrabromomethane (PubChem CID 159778348) has the molecular formula C3HBr9 and a molecular weight of 756.18 g/mol. Its IUPAC name is 1,1,1,2,2-pentabromoethane;tetrabromomethane.

Molecular Properties

Compound Name1,1,1,2,2-pentabromoethane;tetrabromomethane
PubChem CID159778348
Molecular FormulaC3HBr9
Molecular Weight756.18 g/mol
Exact Mass747.27
IUPAC Name1,1,1,2,2-pentabromoethane;tetrabromomethane
SMILESBrC(Br)(Br)Br.BrC(Br)C(Br)(Br)Br
InChIInChI=1S/C2HBr5.CBr4/c3-1(4)2(5,6)7;2-1(3,4)5/h1H;
InChIKeyNHANUUKRIQVLQW-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.18
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2-Tetrabromoethane
CID 6588
1,1,1,2-Tetrabromoethane
CID 61179
Pentabromoethane
CID 60967
1,1,2-Tribromoethane
CID 66222
1,1,1,2-Tetrabromoethane;hydrobromide
CID 21297730
1,2-Dibromoethane;rutherfordium
CID 58657894
Nickel;1,1,1,2-tetrabromoethane
CID 88654037
1,2-Dibromoethane;dibromomethane
CID 159070520
Bromoform;1,2-dibromoethane
CID 159126187
1,1,1,2-Tetrabromoethane;hydrochloride
CID 161666009
1,2-Dibromoethane;dihydrobromide
CID 172693529
Potassium;hydride;1,1,1,2-tetrabromoethane
CID 173257550

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentabromoethane;tetrabromomethane?
The IUPAC name of 1,1,1,2,2-pentabromoethane;tetrabromomethane (CID 159778348) is 1,1,1,2,2-pentabromoethane;tetrabromomethane.
What is the SMILES notation for 1,1,1,2,2-pentabromoethane;tetrabromomethane?
The canonical SMILES for 1,1,1,2,2-pentabromoethane;tetrabromomethane is BrC(Br)(Br)Br.BrC(Br)C(Br)(Br)Br.
What is the InChIKey of 1,1,1,2,2-pentabromoethane;tetrabromomethane?
The InChIKey is NHANUUKRIQVLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HBr5.CBr4/c3-1(4)2(5,6)7;2-1(3,4)5/h1H;.
What are the key properties of 1,1,1,2,2-pentabromoethane;tetrabromomethane?
1,1,1,2,2-pentabromoethane;tetrabromomethane has a molecular weight of 756.18 g/mol, XLogP of 7.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentabromoethane;tetrabromomethane is sourced from PubChem (CID 159778348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).