butane-2,3-dione;chlorobenzene

C10H11ClO2 — CID 157270090

IUPACbutane-2,3-dione;chlorobenzene
SMILESCC(=O)C(C)=O.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C4H6O2/c7-6-4-2-1-3-5-6;1-3(5)4(2)6/h1-5H;1-2H3
InChIKeyAYKXLQDFDZBZLJ-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.50
Rot. Bonds1

About butane-2,3-dione;chlorobenzene

butane-2,3-dione;chlorobenzene (PubChem CID 157270090) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is butane-2,3-dione;chlorobenzene.

Molecular Properties

Compound Namebutane-2,3-dione;chlorobenzene
PubChem CID157270090
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Namebutane-2,3-dione;chlorobenzene
SMILESCC(=O)C(C)=O.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C4H6O2/c7-6-4-2-1-3-5-6;1-3(5)4(2)6/h1-5H;1-2H3
InChIKeyAYKXLQDFDZBZLJ-UHFFFAOYSA-N
XLogP2.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;chlorobenzene?
The IUPAC name of butane-2,3-dione;chlorobenzene (CID 157270090) is butane-2,3-dione;chlorobenzene.
What is the SMILES notation for butane-2,3-dione;chlorobenzene?
The canonical SMILES for butane-2,3-dione;chlorobenzene is CC(=O)C(C)=O.Clc1ccccc1.
What is the InChIKey of butane-2,3-dione;chlorobenzene?
The InChIKey is AYKXLQDFDZBZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl.C4H6O2/c7-6-4-2-1-3-5-6;1-3(5)4(2)6/h1-5H;1-2H3.
What are the key properties of butane-2,3-dione;chlorobenzene?
butane-2,3-dione;chlorobenzene has a molecular weight of 198.65 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;chlorobenzene is sourced from PubChem (CID 157270090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).