4-bromononan-2-one

C9H17BrO — CID 86211202

IUPAC4-bromononan-2-one
SMILESCCCCCC(Br)CC(C)=O
InChIInChI=1S/C9H17BrO/c1-3-4-5-6-9(10)7-8(2)11/h9H,3-7H2,1-2H3
InChIKeySZWCEYMTSDZMRZ-UHFFFAOYSA-N
MW221.14 g/mol
LogP3.31
Rot. Bonds6

About 4-bromononan-2-one

4-bromononan-2-one (PubChem CID 86211202) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 4-bromononan-2-one.

Molecular Properties

Compound Name4-bromononan-2-one
PubChem CID86211202
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name4-bromononan-2-one
SMILESCCCCCC(Br)CC(C)=O
InChIInChI=1S/C9H17BrO/c1-3-4-5-6-9(10)7-8(2)11/h9H,3-7H2,1-2H3
InChIKeySZWCEYMTSDZMRZ-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromononan-2-one?
The IUPAC name of 4-bromononan-2-one (CID 86211202) is 4-bromononan-2-one.
What is the SMILES notation for 4-bromononan-2-one?
The canonical SMILES for 4-bromononan-2-one is CCCCCC(Br)CC(C)=O.
What is the InChIKey of 4-bromononan-2-one?
The InChIKey is SZWCEYMTSDZMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-3-4-5-6-9(10)7-8(2)11/h9H,3-7H2,1-2H3.
What are the key properties of 4-bromononan-2-one?
4-bromononan-2-one has a molecular weight of 221.14 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromononan-2-one is sourced from PubChem (CID 86211202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).