benzene;4-chlorohexane-2,3-dione

C12H15ClO2 — CID 175219407

IUPACbenzene;4-chlorohexane-2,3-dione
SMILESCCC(Cl)C(=O)C(C)=O.c1ccccc1
InChIInChI=1S/C6H9ClO2.C6H6/c1-3-5(7)6(9)4(2)8;1-2-4-6-5-3-1/h5H,3H2,1-2H3;1-6H
InChIKeyANIHEHUAADXYHW-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.85
Rot. Bonds3

About benzene;4-chlorohexane-2,3-dione

benzene;4-chlorohexane-2,3-dione (PubChem CID 175219407) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is benzene;4-chlorohexane-2,3-dione.

Molecular Properties

Compound Namebenzene;4-chlorohexane-2,3-dione
PubChem CID175219407
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Namebenzene;4-chlorohexane-2,3-dione
SMILESCCC(Cl)C(=O)C(C)=O.c1ccccc1
InChIInChI=1S/C6H9ClO2.C6H6/c1-3-5(7)6(9)4(2)8;1-2-4-6-5-3-1/h5H,3H2,1-2H3;1-6H
InChIKeyANIHEHUAADXYHW-UHFFFAOYSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.85
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

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acetyl 3-chloro-2-oxopentanoate
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2-chlorobutanoic acid;ethyl acetate
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acetic acid;benzene;chloroform
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1,1-dichloropropane;propan-2-one
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CID 91532405
CID 91532405
2-chlorobutanoate
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benzene;pentan-3-one
CID 67378865
1-chloro-1-phenoxybutane-2,3-dione
CID 87706379
4-chloro-1-hydroxyhexan-3-one
CID 45119147
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Frequently Asked Questions

What is the IUPAC name of benzene;4-chlorohexane-2,3-dione?
The IUPAC name of benzene;4-chlorohexane-2,3-dione (CID 175219407) is benzene;4-chlorohexane-2,3-dione.
What is the SMILES notation for benzene;4-chlorohexane-2,3-dione?
The canonical SMILES for benzene;4-chlorohexane-2,3-dione is CCC(Cl)C(=O)C(C)=O.c1ccccc1.
What is the InChIKey of benzene;4-chlorohexane-2,3-dione?
The InChIKey is ANIHEHUAADXYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2.C6H6/c1-3-5(7)6(9)4(2)8;1-2-4-6-5-3-1/h5H,3H2,1-2H3;1-6H.
What are the key properties of benzene;4-chlorohexane-2,3-dione?
benzene;4-chlorohexane-2,3-dione has a molecular weight of 226.70 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-chlorohexane-2,3-dione is sourced from PubChem (CID 175219407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).