2-chlorohexane-3,4-dione

C6H9ClO2 — CID 141043596

IUPAC2-chlorohexane-3,4-dione
SMILESCCC(=O)C(=O)C(C)Cl
InChIInChI=1S/C6H9ClO2/c1-3-5(8)6(9)4(2)7/h4H,3H2,1-2H3
InChIKeyHYDRPCGLVMKWTH-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.16
Rot. Bonds3

About 2-chlorohexane-3,4-dione

2-chlorohexane-3,4-dione (PubChem CID 141043596) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is 2-chlorohexane-3,4-dione.

Molecular Properties

Compound Name2-chlorohexane-3,4-dione
PubChem CID141043596
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name2-chlorohexane-3,4-dione
SMILESCCC(=O)C(=O)C(C)Cl
InChIInChI=1S/C6H9ClO2/c1-3-5(8)6(9)4(2)7/h4H,3H2,1-2H3
InChIKeyHYDRPCGLVMKWTH-UHFFFAOYSA-N
XLogP1.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

butan-2-one;1,1-dichloroethane
CID 22157903
5-hydroxyheptane-3,4-dione
CID 89212565
3-methyloctane-4,5-dione
CID 18177714
propanoic acid;1,1,2,2-tetrachloroethane
CID 21185452
2-chloroheptadecan-3-one
CID 88651520
3,4-dioxo-2-propanoylhexanal
CID 88790187
6,6-dichlorohexan-3-one
CID 15669105
1-chloro-1-iodobutan-2-one
CID 89107344
2-chloropent-1-en-3-one
CID 12710524
2-chloro-3-methylbutanoate
CID 19083669
2-chloropropanoyl iodide
CID 19748093
alumane;2-chloropropanoic acid
CID 173230355

Frequently Asked Questions

What is the IUPAC name of 2-chlorohexane-3,4-dione?
The IUPAC name of 2-chlorohexane-3,4-dione (CID 141043596) is 2-chlorohexane-3,4-dione.
What is the SMILES notation for 2-chlorohexane-3,4-dione?
The canonical SMILES for 2-chlorohexane-3,4-dione is CCC(=O)C(=O)C(C)Cl.
What is the InChIKey of 2-chlorohexane-3,4-dione?
The InChIKey is HYDRPCGLVMKWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-3-5(8)6(9)4(2)7/h4H,3H2,1-2H3.
What are the key properties of 2-chlorohexane-3,4-dione?
2-chlorohexane-3,4-dione has a molecular weight of 148.59 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorohexane-3,4-dione is sourced from PubChem (CID 141043596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).