1-(3-chloro-4-methylphenyl)pentan-2-one

C12H15ClO — CID 159318556

IUPAC1-(3-chloro-4-methylphenyl)pentan-2-one
SMILESCCCC(=O)Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H15ClO/c1-3-4-11(14)7-10-6-5-9(2)12(13)8-10/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBVMILOWWFNCYFU-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.56
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)pentan-2-one

1-(3-chloro-4-methylphenyl)pentan-2-one (PubChem CID 159318556) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)pentan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)pentan-2-one
PubChem CID159318556
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name1-(3-chloro-4-methylphenyl)pentan-2-one
SMILESCCCC(=O)Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H15ClO/c1-3-4-11(14)7-10-6-5-9(2)12(13)8-10/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBVMILOWWFNCYFU-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-hydroxy-3-methylphenyl)pentan-2-one
CID 118271317
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CID 23022561
acetic acid;(3-chloro-4-methylphenyl)methanol
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CID 83937386
1-(4-chloro-3-methylphenyl)-4-methoxybutan-2-one
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3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide
CID 106816742
1-(3,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62619888
1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one
CID 114473519
2-chloro-4-ethyl-1-methylbenzene;ethane;methane
CID 142172309
2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene
CID 167629819
2-chloro-4-[(3-chloro-4-methylphenyl)methyl]-1-methylbenzene;ethane
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)pentan-2-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)pentan-2-one (CID 159318556) is 1-(3-chloro-4-methylphenyl)pentan-2-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)pentan-2-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)pentan-2-one is CCCC(=O)Cc1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)pentan-2-one?
The InChIKey is BVMILOWWFNCYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-3-4-11(14)7-10-6-5-9(2)12(13)8-10/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)pentan-2-one?
1-(3-chloro-4-methylphenyl)pentan-2-one has a molecular weight of 210.70 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)pentan-2-one is sourced from PubChem (CID 159318556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).