1-chloro-1-phenoxybutane-2,3-dione

C10H9ClO3 — CID 87706379

IUPAC1-chloro-1-phenoxybutane-2,3-dione
SMILESCC(=O)C(=O)C(Cl)Oc1ccccc1
InChIInChI=1S/C10H9ClO3/c1-7(12)9(13)10(11)14-8-5-3-2-4-6-8/h2-6,10H,1H3
InChIKeyWSFCSKUBDAXDLF-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.79
Rot. Bonds4

About 1-chloro-1-phenoxybutane-2,3-dione

1-chloro-1-phenoxybutane-2,3-dione (PubChem CID 87706379) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 1-chloro-1-phenoxybutane-2,3-dione.

Molecular Properties

Compound Name1-chloro-1-phenoxybutane-2,3-dione
PubChem CID87706379
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name1-chloro-1-phenoxybutane-2,3-dione
SMILESCC(=O)C(=O)C(Cl)Oc1ccccc1
InChIInChI=1S/C10H9ClO3/c1-7(12)9(13)10(11)14-8-5-3-2-4-6-8/h2-6,10H,1H3
InChIKeyWSFCSKUBDAXDLF-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,2-dichloropropoxybenzene
CID 118151210
chloroform;1-phenoxyethanol
CID 160851082
3-chloro-3-phenoxypropanoic acid
CID 91230963
4-chloro-2-methyl-4-phenoxybutanoic acid
CID 70522058
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
3-phenoxybutan-2-yl carbamate
CID 67862078
2-methylprop-2-enoic acid;1-phenoxyethanol
CID 67581727
sodium;hydride;2-phenoxypropanoic acid
CID 174562261
potassium;hydride;2-phenoxypropanoic acid
CID 174805355
(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
CID 174771336
N'-acetyl-2-phenoxypropanehydrazide
CID 43011734
1-phenoxyethanol
CID 66611531

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-phenoxybutane-2,3-dione?
The IUPAC name of 1-chloro-1-phenoxybutane-2,3-dione (CID 87706379) is 1-chloro-1-phenoxybutane-2,3-dione.
What is the SMILES notation for 1-chloro-1-phenoxybutane-2,3-dione?
The canonical SMILES for 1-chloro-1-phenoxybutane-2,3-dione is CC(=O)C(=O)C(Cl)Oc1ccccc1.
What is the InChIKey of 1-chloro-1-phenoxybutane-2,3-dione?
The InChIKey is WSFCSKUBDAXDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-7(12)9(13)10(11)14-8-5-3-2-4-6-8/h2-6,10H,1H3.
What are the key properties of 1-chloro-1-phenoxybutane-2,3-dione?
1-chloro-1-phenoxybutane-2,3-dione has a molecular weight of 212.63 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-phenoxybutane-2,3-dione is sourced from PubChem (CID 87706379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).