3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one

C11H11BrClIO — CID 130499593

IUPAC3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one
SMILESCC(=O)C(Br)C(C)c1cc(I)ccc1Cl
InChIInChI=1S/C11H11BrClIO/c1-6(11(12)7(2)15)9-5-8(14)3-4-10(9)13/h3-6,11H,1-2H3
InChIKeyHXTZRLOHXIOMNN-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.40
Rot. Bonds3

About 3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one

3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one (PubChem CID 130499593) has the molecular formula C11H11BrClIO and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one.

Molecular Properties

Compound Name3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one
PubChem CID130499593
Molecular FormulaC11H11BrClIO
Molecular Weight401.47 g/mol
Exact Mass399.87
IUPAC Name3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one
SMILESCC(=O)C(Br)C(C)c1cc(I)ccc1Cl
InChIInChI=1S/C11H11BrClIO/c1-6(11(12)7(2)15)9-5-8(14)3-4-10(9)13/h3-6,11H,1-2H3
InChIKeyHXTZRLOHXIOMNN-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2,3-dichlorophenyl)pentan-2-one
CID 64719825
1-(2-bromo-5-iodophenyl)-1-chloropropan-2-one
CID 130867111
3-bromo-4-(2-bromo-3-chlorophenyl)pentan-2-one
CID 103481508
3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one
CID 64720279
1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one
CID 130940305
1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one
CID 130894281
3-bromo-4-(2,5-difluorophenyl)pentan-2-one
CID 64720936
1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one
CID 130971495
2-bromo-N-(2-chloro-4-iodophenyl)propanamide
CID 107903978
1-bromo-1-(2,4-diiodophenyl)propan-2-one
CID 130766612
3-bromo-4-(3-fluoro-2-iodophenyl)pentan-2-one
CID 130499590
1-(2-chloro-5-iodophenyl)butane-1,3-dione
CID 20663973

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one?
The IUPAC name of 3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one (CID 130499593) is 3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one.
What is the SMILES notation for 3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one?
The canonical SMILES for 3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one is CC(=O)C(Br)C(C)c1cc(I)ccc1Cl.
What is the InChIKey of 3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one?
The InChIKey is HXTZRLOHXIOMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClIO/c1-6(11(12)7(2)15)9-5-8(14)3-4-10(9)13/h3-6,11H,1-2H3.
What are the key properties of 3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one?
3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one has a molecular weight of 401.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one is sourced from PubChem (CID 130499593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).