2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde

C10H8BrIO3 — CID 171015273

IUPAC2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde
SMILESCOc1cc(I)cc(C=O)c1C(=O)CBr
InChIInChI=1S/C10H8BrIO3/c1-15-9-3-7(12)2-6(5-13)10(9)8(14)4-11/h2-3,5H,4H2,1H3
InChIKeyCWMNNQIKCFFUPG-UHFFFAOYSA-N
MW382.98 g/mol
LogP2.69
Rot. Bonds4

About 2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde

2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde (PubChem CID 171015273) has the molecular formula C10H8BrIO3 and a molecular weight of 382.98 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde
PubChem CID171015273
Molecular FormulaC10H8BrIO3
Molecular Weight382.98 g/mol
Exact Mass381.87
IUPAC Name2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde
SMILESCOc1cc(I)cc(C=O)c1C(=O)CBr
InChIInChI=1S/C10H8BrIO3/c1-15-9-3-7(12)2-6(5-13)10(9)8(14)4-11/h2-3,5H,4H2,1H3
InChIKeyCWMNNQIKCFFUPG-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.98
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde
CID 171023169
3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde
CID 171021631
2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde
CID 171009532
2-(2-bromoacetyl)-3-methoxy-6-methylbenzaldehyde
CID 171022450
2-bromo-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanone
CID 151539993
4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile
CID 171013096
2-(2-bromoacetyl)-4-methoxy-5-(trifluoromethyl)benzaldehyde
CID 171024003
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
2-bromo-1-(2-chloro-4-fluoro-6-methoxyphenyl)ethanone
CID 86690853
2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde
CID 102396426
(E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid
CID 91755695
2-bromo-1-(2,6-difluoro-4-iodophenyl)ethanone
CID 131349738

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde?
The IUPAC name of 2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde (CID 171015273) is 2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde.
What is the SMILES notation for 2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde?
The canonical SMILES for 2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde is COc1cc(I)cc(C=O)c1C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde?
The InChIKey is CWMNNQIKCFFUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrIO3/c1-15-9-3-7(12)2-6(5-13)10(9)8(14)4-11/h2-3,5H,4H2,1H3.
What are the key properties of 2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde?
2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde has a molecular weight of 382.98 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde is sourced from PubChem (CID 171015273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).