3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one

C10H10BrIO2 — CID 134638047

IUPAC3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCBr)c(I)c1
InChIInChI=1S/C10H10BrIO2/c1-14-7-2-3-8(9(12)6-7)10(13)4-5-11/h2-3,6H,4-5H2,1H3
InChIKeyKNZHHBIYHRUUCG-UHFFFAOYSA-N
MW369.00 g/mol
LogP3.27
Rot. Bonds4

About 3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one

3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one (PubChem CID 134638047) has the molecular formula C10H10BrIO2 and a molecular weight of 369.00 g/mol. Its IUPAC name is 3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one
PubChem CID134638047
Molecular FormulaC10H10BrIO2
Molecular Weight369.00 g/mol
Exact Mass367.89
IUPAC Name3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCBr)c(I)c1
InChIInChI=1S/C10H10BrIO2/c1-14-7-2-3-8(9(12)6-7)10(13)4-5-11/h2-3,6H,4-5H2,1H3
InChIKeyKNZHHBIYHRUUCG-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.00
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-1-(5-methoxy-2-methylphenyl)propan-1-one
CID 135743351
5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one
CID 146007236
2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid
CID 118830781
3-chloro-1-(2-iodo-5-methoxyphenyl)propan-1-one
CID 134638580
3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one
CID 134625517
3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
CID 134624468
3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid
CID 119362866
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943
4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
CID 43561181
3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
CID 134625052
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one (CID 134638047) is 3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)CCBr)c(I)c1.
What is the InChIKey of 3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one?
The InChIKey is KNZHHBIYHRUUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrIO2/c1-14-7-2-3-8(9(12)6-7)10(13)4-5-11/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one?
3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one has a molecular weight of 369.00 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 134638047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).