4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile

C10H5BrINO2 — CID 171013096

IUPAC4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile
SMILESN#Cc1cc(I)c(C(=O)CBr)c(C=O)c1
InChIInChI=1S/C10H5BrINO2/c11-3-9(15)10-7(5-14)1-6(4-13)2-8(10)12/h1-2,5H,3H2
InChIKeyZXETVKOYRLTTBP-UHFFFAOYSA-N
MW377.96 g/mol
LogP2.55
Rot. Bonds3

About 4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile

4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile (PubChem CID 171013096) has the molecular formula C10H5BrINO2 and a molecular weight of 377.96 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile.

Molecular Properties

Compound Name4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile
PubChem CID171013096
Molecular FormulaC10H5BrINO2
Molecular Weight377.96 g/mol
Exact Mass376.85
IUPAC Name4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile
SMILESN#Cc1cc(I)c(C(=O)CBr)c(C=O)c1
InChIInChI=1S/C10H5BrINO2/c11-3-9(15)10-7(5-14)1-6(4-13)2-8(10)12/h1-2,5H,3H2
InChIKeyZXETVKOYRLTTBP-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

4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile
CID 171021896
3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile
CID 171025613
3-(2-bromoacetyl)-4-hydroxy-5-iodobenzonitrile
CID 171019632
2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile
CID 171013095
2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde
CID 171015273
2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
CID 171025914
4-acetyl-3-formyl-5-methoxybenzonitrile
CID 171012843
3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile
CID 171017791
4-cyano-2-formyl-6-(trifluoromethyl)benzamide
CID 171012009
4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile
CID 171013098
4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
CID 171030947
4-cyano-2-formyl-6-methoxybenzamide
CID 171012711

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile?
The IUPAC name of 4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile (CID 171013096) is 4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile.
What is the SMILES notation for 4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile?
The canonical SMILES for 4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile is N#Cc1cc(I)c(C(=O)CBr)c(C=O)c1.
What is the InChIKey of 4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile?
The InChIKey is ZXETVKOYRLTTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrINO2/c11-3-9(15)10-7(5-14)1-6(4-13)2-8(10)12/h1-2,5H,3H2.
What are the key properties of 4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile?
4-(2-bromoacetyl)-3-formyl-5-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 4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile is sourced from PubChem (CID 171013096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).