2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile

C10H5BrINO2 — CID 171013095

IUPAC2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile
SMILESN#Cc1cc(C=O)c(I)cc1C(=O)CBr
InChIInChI=1S/C10H5BrINO2/c11-3-10(15)8-2-9(12)7(5-14)1-6(8)4-13/h1-2,5H,3H2
InChIKeyRCGPAHBTTDAVMD-UHFFFAOYSA-N
MW377.96 g/mol
LogP2.55
Rot. Bonds3

About 2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile

2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile (PubChem CID 171013095) has the molecular formula C10H5BrINO2 and a molecular weight of 377.96 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile
PubChem CID171013095
Molecular FormulaC10H5BrINO2
Molecular Weight377.96 g/mol
Exact Mass376.85
IUPAC Name2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile
SMILESN#Cc1cc(C=O)c(I)cc1C(=O)CBr
InChIInChI=1S/C10H5BrINO2/c11-3-10(15)8-2-9(12)7(5-14)1-6(8)4-13/h1-2,5H,3H2
InChIKeyRCGPAHBTTDAVMD-UHFFFAOYSA-N
XLogP2.55
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.96
LogP ≤ 52.55
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)-5-fluoro-4-iodobenzonitrile
CID 171021895
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
CID 171019566
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile
CID 171013096
4-cyano-2-formyl-5-iodobenzoyl chloride
CID 171013159
4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
3-(2-bromoacetyl)-4-hydroxy-5-iodobenzonitrile
CID 171019632
4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile
CID 171017471
5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde
CID 171016643
4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile
CID 171013098

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile (CID 171013095) is 2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile is N#Cc1cc(C=O)c(I)cc1C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile?
The InChIKey is RCGPAHBTTDAVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrINO2/c11-3-10(15)8-2-9(12)7(5-14)1-6(8)4-13/h1-2,5H,3H2.
What are the key properties of 2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile?
2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile has a molecular weight of 377.96 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile is sourced from PubChem (CID 171013095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).