5-chloro-5-(2-methylphenyl)pentan-2-one

C12H15ClO — CID 82126784

IUPAC5-chloro-5-(2-methylphenyl)pentan-2-one
SMILESCC(=O)CCC(Cl)c1ccccc1C
InChIInChI=1S/C12H15ClO/c1-9-5-3-4-6-11(9)12(13)8-7-10(2)14/h3-6,12H,7-8H2,1-2H3
InChIKeyDHZJQCFXTLYYBH-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.64
Rot. Bonds4

About 5-chloro-5-(2-methylphenyl)pentan-2-one

5-chloro-5-(2-methylphenyl)pentan-2-one (PubChem CID 82126784) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 5-chloro-5-(2-methylphenyl)pentan-2-one.

Molecular Properties

Compound Name5-chloro-5-(2-methylphenyl)pentan-2-one
PubChem CID82126784
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name5-chloro-5-(2-methylphenyl)pentan-2-one
SMILESCC(=O)CCC(Cl)c1ccccc1C
InChIInChI=1S/C12H15ClO/c1-9-5-3-4-6-11(9)12(13)8-7-10(2)14/h3-6,12H,7-8H2,1-2H3
InChIKeyDHZJQCFXTLYYBH-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dimethylphenyl)heptan-2-one
CID 83921989
2-chloro-2-(2-methylphenyl)acetic acid
CID 23338325
2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one
CID 122398101
ethyl 4-chloro-4-(2-ethylphenyl)butanoate
CID 103440097
2-chloro-N,N-dimethyl-2-(2-methylphenyl)ethanamine
CID 90158415
acetic acid;(2-methylphenyl)methanediol
CID 71361235
(3R)-3-(2-methylphenyl)butan-2-one
CID 90139628
1-amino-1-(2-methylphenyl)propan-2-one
CID 55295097
2-chloro-N-ethyl-2-(2-methylphenyl)acetamide
CID 62225126
5-amino-5-(2-fluorophenyl)pentan-2-one
CID 116940768
N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide
CID 18071549
2-(2-methylphenyl)hexanedioic acid
CID 135381848

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-(2-methylphenyl)pentan-2-one?
The IUPAC name of 5-chloro-5-(2-methylphenyl)pentan-2-one (CID 82126784) is 5-chloro-5-(2-methylphenyl)pentan-2-one.
What is the SMILES notation for 5-chloro-5-(2-methylphenyl)pentan-2-one?
The canonical SMILES for 5-chloro-5-(2-methylphenyl)pentan-2-one is CC(=O)CCC(Cl)c1ccccc1C.
What is the InChIKey of 5-chloro-5-(2-methylphenyl)pentan-2-one?
The InChIKey is DHZJQCFXTLYYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-9-5-3-4-6-11(9)12(13)8-7-10(2)14/h3-6,12H,7-8H2,1-2H3.
What are the key properties of 5-chloro-5-(2-methylphenyl)pentan-2-one?
5-chloro-5-(2-methylphenyl)pentan-2-one has a molecular weight of 210.70 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-(2-methylphenyl)pentan-2-one is sourced from PubChem (CID 82126784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).