1-(3-chloro-4-methylphenyl)propane-1,2-dione

C10H9ClO2 — CID 82125872

IUPAC1-(3-chloro-4-methylphenyl)propane-1,2-dione
SMILESCC(=O)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C10H9ClO2/c1-6-3-4-8(5-9(6)11)10(13)7(2)12/h3-5H,1-2H3
InChIKeyOJCYPRFBRAGQRV-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.42
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)propane-1,2-dione

1-(3-chloro-4-methylphenyl)propane-1,2-dione (PubChem CID 82125872) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)propane-1,2-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)propane-1,2-dione
PubChem CID82125872
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name1-(3-chloro-4-methylphenyl)propane-1,2-dione
SMILESCC(=O)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C10H9ClO2/c1-6-3-4-8(5-9(6)11)10(13)7(2)12/h3-5H,1-2H3
InChIKeyOJCYPRFBRAGQRV-UHFFFAOYSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.42
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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Related Compounds

1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone
CID 91658558
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
3-chloro-4-methylbenzamide;ethane
CID 162191867
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
2-amino-1-(3-chloro-4-methylphenyl)butan-1-one
CID 107561317
[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate
CID 146005834
1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
CID 82287879
1-(3-chloro-4-methylphenyl)but-2-en-1-one
CID 162367036
(3-bromo-4-methylphenyl)-(3-chloro-4-methylphenyl)methanone
CID 103693752
3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
(3-chloro-4-methylphenyl)-(4-fluoro-3-methylphenyl)methanone
CID 79736289

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)propane-1,2-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)propane-1,2-dione (CID 82125872) is 1-(3-chloro-4-methylphenyl)propane-1,2-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)propane-1,2-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)propane-1,2-dione is CC(=O)C(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)propane-1,2-dione?
The InChIKey is OJCYPRFBRAGQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-6-3-4-8(5-9(6)11)10(13)7(2)12/h3-5H,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)propane-1,2-dione?
1-(3-chloro-4-methylphenyl)propane-1,2-dione has a molecular weight of 196.63 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)propane-1,2-dione is sourced from PubChem (CID 82125872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).