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

C10H8BrIO2 — CID 171017001

IUPAC3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(I)c(C(=O)CBr)c1
InChIInChI=1S/C10H8BrIO2/c1-6-2-7(5-13)10(12)8(3-6)9(14)4-11/h2-3,5H,4H2,1H3
InChIKeyNAXNNHBXYIXGSV-UHFFFAOYSA-N
MW366.98 g/mol
LogP2.99
Rot. Bonds3

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

3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde (PubChem CID 171017001) has the molecular formula C10H8BrIO2 and a molecular weight of 366.98 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde
PubChem CID171017001
Molecular FormulaC10H8BrIO2
Molecular Weight366.98 g/mol
Exact Mass365.88
IUPAC Name3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(I)c(C(=O)CBr)c1
InChIInChI=1S/C10H8BrIO2/c1-6-2-7(5-13)10(12)8(3-6)9(14)4-11/h2-3,5H,4H2,1H3
InChIKeyNAXNNHBXYIXGSV-UHFFFAOYSA-N
XLogP2.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.98
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-(2-bromoacetyl)-2-iodo-5-(trifluoromethyl)benzaldehyde
CID 171021391
2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone
CID 118838056
3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde
CID 171021631
3-(2-bromoacetyl)-4-iodo-5-(trifluoromethyl)benzaldehyde
CID 171022226
2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile
CID 171013095
2-bromo-1-(2-bromo-3-chloro-5-methylphenyl)ethanone
CID 171032809
1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone
CID 171022435
2-bromo-1-(2-bromo-5-methylphenyl)ethanone
CID 81117333
2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde
CID 171015273
2-bromo-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82630845
2-(2-bromoacetyl)-4,6-dimethylbenzonitrile
CID 171015930
3-acetyl-2-chloro-5-methylbenzaldehyde
CID 171003545

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde?
The IUPAC name of 3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde (CID 171017001) is 3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde.
What is the SMILES notation for 3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde?
The canonical SMILES for 3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde is Cc1cc(C=O)c(I)c(C(=O)CBr)c1.
What is the InChIKey of 3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde?
The InChIKey is NAXNNHBXYIXGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrIO2/c1-6-2-7(5-13)10(12)8(3-6)9(14)4-11/h2-3,5H,4H2,1H3.
What are the key properties of 3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde?
3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde has a molecular weight of 366.98 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-2-iodo-5-methylbenzaldehyde is sourced from PubChem (CID 171017001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).