2-bromocycloheptan-1-one

C7H11BrO — CID 544279

IUPAC2-bromocycloheptan-1-one
SMILESO=C1CCCCCC1Br
InChIInChI=1S/C7H11BrO/c8-6-4-2-1-3-5-7(6)9/h6H,1-5H2
InChIKeyJFNPFFAEYZRVJS-UHFFFAOYSA-N
MW191.07 g/mol
LogP2.28
Rot. Bonds

About 2-bromocycloheptan-1-one

2-bromocycloheptan-1-one (PubChem CID 544279) has the molecular formula C7H11BrO and a molecular weight of 191.07 g/mol. Its IUPAC name is 2-bromocycloheptan-1-one.

Molecular Properties

Compound Name2-bromocycloheptan-1-one
PubChem CID544279
Molecular FormulaC7H11BrO
Molecular Weight191.07 g/mol
Exact Mass190.00
IUPAC Name2-bromocycloheptan-1-one
SMILESO=C1CCCCCC1Br
InChIInChI=1S/C7H11BrO/c8-6-4-2-1-3-5-7(6)9/h6H,1-5H2
InChIKeyJFNPFFAEYZRVJS-UHFFFAOYSA-N
XLogP2.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.07
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromocycloheptan-1-one?
The IUPAC name of 2-bromocycloheptan-1-one (CID 544279) is 2-bromocycloheptan-1-one.
What is the SMILES notation for 2-bromocycloheptan-1-one?
The canonical SMILES for 2-bromocycloheptan-1-one is O=C1CCCCCC1Br.
What is the InChIKey of 2-bromocycloheptan-1-one?
The InChIKey is JFNPFFAEYZRVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO/c8-6-4-2-1-3-5-7(6)9/h6H,1-5H2.
What are the key properties of 2-bromocycloheptan-1-one?
2-bromocycloheptan-1-one has a molecular weight of 191.07 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromocycloheptan-1-one is sourced from PubChem (CID 544279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).