1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one

C10H9Br2IO — CID 130940305

IUPAC1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one
SMILESCC(=O)C(Br)c1cc(I)ccc1CBr
InChIInChI=1S/C10H9Br2IO/c1-6(14)10(12)9-4-8(13)3-2-7(9)5-11/h2-4,10H,5H2,1H3
InChIKeyMEVRMRPVYHTPTC-UHFFFAOYSA-N
MW431.89 g/mol
LogP4.21
Rot. Bonds3

About 1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one

1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one (PubChem CID 130940305) has the molecular formula C10H9Br2IO and a molecular weight of 431.89 g/mol. Its IUPAC name is 1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one
PubChem CID130940305
Molecular FormulaC10H9Br2IO
Molecular Weight431.89 g/mol
Exact Mass429.81
IUPAC Name1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one
SMILESCC(=O)C(Br)c1cc(I)ccc1CBr
InChIInChI=1S/C10H9Br2IO/c1-6(14)10(12)9-4-8(13)3-2-7(9)5-11/h2-4,10H,5H2,1H3
InChIKeyMEVRMRPVYHTPTC-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 54.21
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

1-bromo-1-[2-(bromomethyl)-5-methylphenyl]propan-2-one
CID 131215304
1-bromo-1-[2-(bromomethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131507338
1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one
CID 130971495
1-bromo-1-(2,4-diiodophenyl)propan-2-one
CID 130766612
2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one
CID 131091114
2-(1-bromo-2-oxopropyl)-5-iodobenzaldehyde
CID 130938193
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616039
2-[2-(bromomethyl)-5-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656336
1-bromo-1-[5-(hydroxymethyl)-2-iodophenyl]propan-2-one
CID 131145021
3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one
CID 130499593
1-bromo-1-[5-(bromomethyl)-2-sulfanylphenyl]propan-2-one
CID 131054434

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one (CID 130940305) is 1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one is CC(=O)C(Br)c1cc(I)ccc1CBr.
What is the InChIKey of 1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one?
The InChIKey is MEVRMRPVYHTPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2IO/c1-6(14)10(12)9-4-8(13)3-2-7(9)5-11/h2-4,10H,5H2,1H3.
What are the key properties of 1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one?
1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one has a molecular weight of 431.89 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one is sourced from PubChem (CID 130940305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).