1-bromocycloheptane-1-carbonyl bromide

C8H12Br2O — CID 86023028

IUPAC1-bromocycloheptane-1-carbonyl bromide
SMILESO=C(Br)C1(Br)CCCCCC1
InChIInChI=1S/C8H12Br2O/c9-7(11)8(10)5-3-1-2-4-6-8/h1-6H2
InChIKeySQWBNDGIDGKNFI-UHFFFAOYSA-N
MW283.99 g/mol
LogP3.40
Rot. Bonds1

About 1-bromocycloheptane-1-carbonyl bromide

1-bromocycloheptane-1-carbonyl bromide (PubChem CID 86023028) has the molecular formula C8H12Br2O and a molecular weight of 283.99 g/mol. Its IUPAC name is 1-bromocycloheptane-1-carbonyl bromide.

Molecular Properties

Compound Name1-bromocycloheptane-1-carbonyl bromide
PubChem CID86023028
Molecular FormulaC8H12Br2O
Molecular Weight283.99 g/mol
Exact Mass281.93
IUPAC Name1-bromocycloheptane-1-carbonyl bromide
SMILESO=C(Br)C1(Br)CCCCCC1
InChIInChI=1S/C8H12Br2O/c9-7(11)8(10)5-3-1-2-4-6-8/h1-6H2
InChIKeySQWBNDGIDGKNFI-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.99
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromocycloheptane-1-carbonyl bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromocycloheptane-1-carbonyl bromide?
The IUPAC name of 1-bromocycloheptane-1-carbonyl bromide (CID 86023028) is 1-bromocycloheptane-1-carbonyl bromide.
What is the SMILES notation for 1-bromocycloheptane-1-carbonyl bromide?
The canonical SMILES for 1-bromocycloheptane-1-carbonyl bromide is O=C(Br)C1(Br)CCCCCC1.
What is the InChIKey of 1-bromocycloheptane-1-carbonyl bromide?
The InChIKey is SQWBNDGIDGKNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2O/c9-7(11)8(10)5-3-1-2-4-6-8/h1-6H2.
What are the key properties of 1-bromocycloheptane-1-carbonyl bromide?
1-bromocycloheptane-1-carbonyl bromide has a molecular weight of 283.99 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromocycloheptane-1-carbonyl bromide is sourced from PubChem (CID 86023028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).