1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone

C9H7BrClIO2 — CID 171010318

IUPAC1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone
SMILESCOc1c(Br)cc(C(=O)CCl)cc1I
InChIInChI=1S/C9H7BrClIO2/c1-14-9-6(10)2-5(3-7(9)12)8(13)4-11/h2-3H,4H2,1H3
InChIKeyJUNPAIWDIKCDMY-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.48
Rot. Bonds3

About 1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone

1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone (PubChem CID 171010318) has the molecular formula C9H7BrClIO2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone
PubChem CID171010318
Molecular FormulaC9H7BrClIO2
Molecular Weight389.41 g/mol
Exact Mass387.84
IUPAC Name1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone
SMILESCOc1c(Br)cc(C(=O)CCl)cc1I
InChIInChI=1S/C9H7BrClIO2/c1-14-9-6(10)2-5(3-7(9)12)8(13)4-11/h2-3H,4H2,1H3
InChIKeyJUNPAIWDIKCDMY-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.48
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

1-(3-bromo-5-chloro-4-methoxyphenyl)-2-chloroethanone
CID 171002004
2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
CID 82265799
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
1-(4-bromo-3-hydroxy-5-methoxyphenyl)-2-chloroethanone
CID 171006836
1-(3-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464842
2-chloro-1-(6-iodo-2-methoxy-3-methylphenyl)ethanone
CID 171011799
1-(3-bromo-2-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004605
2-chloro-1-(2-chloro-6-iodo-4-methoxyphenyl)ethanone
CID 171003358
3-(2-chloroacetyl)-4-iodo-2-methoxybenzonitrile
CID 171025325
3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025598
1-(4-bromo-3,5-dichlorophenyl)-2-chloroethanone
CID 171004358

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone?
The IUPAC name of 1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone (CID 171010318) is 1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone.
What is the SMILES notation for 1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone?
The canonical SMILES for 1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone is COc1c(Br)cc(C(=O)CCl)cc1I.
What is the InChIKey of 1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone?
The InChIKey is JUNPAIWDIKCDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClIO2/c1-14-9-6(10)2-5(3-7(9)12)8(13)4-11/h2-3H,4H2,1H3.
What are the key properties of 1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone?
1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone has a molecular weight of 389.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone is sourced from PubChem (CID 171010318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).