1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one

C12H14ClIO — CID 107891422

IUPAC1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H14ClIO/c1-3-4-8(2)12(15)9-5-6-11(14)10(13)7-9/h5-8H,3-4H2,1-2H3
InChIKeyRDXYULLZSYCCPG-UHFFFAOYSA-N
MW336.60 g/mol
LogP4.56
Rot. Bonds4

About 1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one

1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one (PubChem CID 107891422) has the molecular formula C12H14ClIO and a molecular weight of 336.60 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one
PubChem CID107891422
Molecular FormulaC12H14ClIO
Molecular Weight336.60 g/mol
Exact Mass335.98
IUPAC Name1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H14ClIO/c1-3-4-8(2)12(15)9-5-6-11(14)10(13)7-9/h5-8H,3-4H2,1-2H3
InChIKeyRDXYULLZSYCCPG-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
CID 107996960
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
3-chloro-4-iodo-N-methyl-N-propylbenzamide
CID 103736028
1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one
CID 103214336
3-chloro-4-iodo-N-(1-methoxypentan-2-yl)benzamide
CID 103222118
3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide
CID 103212434
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 43160270
1-(6-bromonaphthalen-2-yl)-2-methylpentan-1-one
CID 107891303
3-chloro-N-(3-hydroxybutyl)-4-iodobenzamide
CID 103736317
3-chloro-4-iodo-N-(3-methylpentan-2-yl)benzamide
CID 103221997
1-(4-tert-butylphenyl)-2-methylpentan-1-one
CID 43160032

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one (CID 107891422) is 1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one is CCCC(C)C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one?
The InChIKey is RDXYULLZSYCCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIO/c1-3-4-8(2)12(15)9-5-6-11(14)10(13)7-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one?
1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one has a molecular weight of 336.60 g/mol, XLogP of 4.56, 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-iodophenyl)-2-methylpentan-1-one is sourced from PubChem (CID 107891422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).