2,4-dichlorononan-3-one

C9H16Cl2O — CID 91753635

IUPAC2,4-dichlorononan-3-one
SMILESCCCCCC(Cl)C(=O)C(C)Cl
InChIInChI=1S/C9H16Cl2O/c1-3-4-5-6-8(11)9(12)7(2)10/h7-8H,3-6H2,1-2H3
InChIKeyNYJAYMSCABMYSY-UHFFFAOYSA-N
MW211.13 g/mol
LogP3.37
Rot. Bonds6

About 2,4-dichlorononan-3-one

2,4-dichlorononan-3-one (PubChem CID 91753635) has the molecular formula C9H16Cl2O and a molecular weight of 211.13 g/mol. Its IUPAC name is 2,4-dichlorononan-3-one.

Molecular Properties

Compound Name2,4-dichlorononan-3-one
PubChem CID91753635
Molecular FormulaC9H16Cl2O
Molecular Weight211.13 g/mol
Exact Mass210.06
IUPAC Name2,4-dichlorononan-3-one
SMILESCCCCCC(Cl)C(=O)C(C)Cl
InChIInChI=1S/C9H16Cl2O/c1-3-4-5-6-8(11)9(12)7(2)10/h7-8H,3-6H2,1-2H3
InChIKeyNYJAYMSCABMYSY-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.13
LogP ≤ 53.37
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 2,4-dichlorononan-3-one?
The IUPAC name of 2,4-dichlorononan-3-one (CID 91753635) is 2,4-dichlorononan-3-one.
What is the SMILES notation for 2,4-dichlorononan-3-one?
The canonical SMILES for 2,4-dichlorononan-3-one is CCCCCC(Cl)C(=O)C(C)Cl.
What is the InChIKey of 2,4-dichlorononan-3-one?
The InChIKey is NYJAYMSCABMYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2O/c1-3-4-5-6-8(11)9(12)7(2)10/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,4-dichlorononan-3-one?
2,4-dichlorononan-3-one has a molecular weight of 211.13 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorononan-3-one is sourced from PubChem (CID 91753635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).