3-chloro-1-hydroxypentane-2,4-dione

C5H7ClO3 — CID 167631445

IUPAC3-chloro-1-hydroxypentane-2,4-dione
SMILESCC(=O)C(Cl)C(=O)CO
InChIInChI=1S/C5H7ClO3/c1-3(8)5(6)4(9)2-7/h5,7H,2H2,1H3
InChIKeyNWBHWLPGQSDYQR-UHFFFAOYSA-N
MW150.56 g/mol
LogP-0.26
Rot. Bonds3

About 3-chloro-1-hydroxypentane-2,4-dione

3-chloro-1-hydroxypentane-2,4-dione (PubChem CID 167631445) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is 3-chloro-1-hydroxypentane-2,4-dione.

Molecular Properties

Compound Name3-chloro-1-hydroxypentane-2,4-dione
PubChem CID167631445
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Name3-chloro-1-hydroxypentane-2,4-dione
SMILESCC(=O)C(Cl)C(=O)CO
InChIInChI=1S/C5H7ClO3/c1-3(8)5(6)4(9)2-7/h5,7H,2H2,1H3
InChIKeyNWBHWLPGQSDYQR-UHFFFAOYSA-N
XLogP-0.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-chloro-1-hydroxypentane-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

1,3,4-trihydroxyhexane-2,5-dione
CID 15506784
1-hydroxy-3-iodopentane-2,4-dione
CID 88899406
actinium;(3R,4R)-1,3,4-trihydroxyhexane-2,5-dione
CID 59039792
(2R)-2-chloro-3-oxobutanamide
CID 98075888
1,1-dichloropropan-2-one
CID 10567
3-chloro-4-hydroxypent-4-en-2-one
CID 139133826
1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one
CID 174888345
(2R)-2-chloro-N-methyl-3-oxobutanamide
CID 6999875
4,6-dihydroxyhexane-2,3,5-trione
CID 139577462
1,1-dihydroxypropan-2-one;bis(2-hydroxyacetic acid)
CID 160783173
benzyl 2-chloro-3-oxobutanoate
CID 10922235
1-hydroxy-3,7-dimethyloct-6-en-2-one
CID 15409470

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-hydroxypentane-2,4-dione?
The IUPAC name of 3-chloro-1-hydroxypentane-2,4-dione (CID 167631445) is 3-chloro-1-hydroxypentane-2,4-dione.
What is the SMILES notation for 3-chloro-1-hydroxypentane-2,4-dione?
The canonical SMILES for 3-chloro-1-hydroxypentane-2,4-dione is CC(=O)C(Cl)C(=O)CO.
What is the InChIKey of 3-chloro-1-hydroxypentane-2,4-dione?
The InChIKey is NWBHWLPGQSDYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO3/c1-3(8)5(6)4(9)2-7/h5,7H,2H2,1H3.
What are the key properties of 3-chloro-1-hydroxypentane-2,4-dione?
3-chloro-1-hydroxypentane-2,4-dione has a molecular weight of 150.56 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-hydroxypentane-2,4-dione is sourced from PubChem (CID 167631445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).